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Patent code US9447029

Compile Data Set for Download or QSAR
Found 38 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247254
PNG
(US9447029, 1-7)
Show SMILES CN(C)C(=O)CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1
Show InChI InChI=1S/C16H21F5N2O2/c1-23(2)14(24)10-22-11-15(17,18)12-5-3-6-13(9-12)25-8-4-7-16(19,20)21/h3,5-6,9,22H,4,7-8,10-11H2,1-2H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247253
PNG
(US9447029, 1-6)
Show SMILES CCCCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C18H28F2N2O2/c1-4-5-6-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(2)3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247250
PNG
(US9447029, 1-1)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C16H24F2N2O2/c1-4-5-9-22-14-8-6-7-13(10-14)16(17,18)12-19-11-15(21)20(2)3/h6-8,10,19H,4-5,9,11-12H2,1-3H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247256
PNG
(US9447029, 1-15)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3
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200n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247257
PNG
(US9447029, 1-18)
Show SMILES FC(F)(F)CCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2
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200n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247260
PNG
(US9447029, 1-32)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(CC)CC
Show InChI InChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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300n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247255
PNG
(US9447029, 1-14)
Show SMILES CN(C)C(=O)CNCC(F)(F)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C19H22F2N2O2/c1-23(2)18(24)12-22-14-19(20,21)16-9-6-10-17(11-16)25-13-15-7-4-3-5-8-15/h3-11,22H,12-14H2,1-2H3
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500n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247259
PNG
(US9447029, 1-29)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCCC1
Show InChI InChI=1S/C19H28F2N2O2/c1-2-3-12-25-17-9-7-8-16(13-17)19(20,21)15-22-14-18(24)23-10-5-4-6-11-23/h7-9,13,22H,2-6,10-12,14-15H2,1H3
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700n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247264
PNG
(US9447029, 4-1)
Show SMILES CCCCOc1cccc(c1)C(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C16H25FN2O2/c1-4-5-9-21-14-8-6-7-13(10-14)15(17)11-18-12-16(20)19(2)3/h6-8,10,15,18H,4-5,9,11-12H2,1-3H3
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1.10E+3n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247263
PNG
(US9447029, 3-3)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CN(CCOC)CC(=O)N(C)C
Show InChI InChI=1S/C19H30F2N2O3/c1-5-6-11-26-17-9-7-8-16(13-17)19(20,21)15-23(10-12-25-4)14-18(24)22(2)3/h7-9,13H,5-6,10-12,14-15H2,1-4H3
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1.70E+3n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247267
PNG
(US9447029, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N(CCC)CCC)c1
Show InChI InChI=1S/C20H34N2O2/c1-4-7-15-24-19-10-8-9-18(16-19)11-12-21-17-20(23)22(13-5-2)14-6-3/h8-10,16,21H,4-7,11-15,17H2,1-3H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


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More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247271
PNG
(US9447029, 2-[2-(3-Hexyloxyphenyl)-ethylamino]-N,N...)
Show SMILES CCCCCCOc1cccc(CCNCC(=O)N(C)C)c1
Show InChI InChI=1S/C18H30N2O2/c1-4-5-6-7-13-22-17-10-8-9-16(14-17)11-12-19-15-18(21)20(2)3/h8-10,14,19H,4-7,11-13,15H2,1-3H3
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n/an/a 900n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247268
PNG
(US9447029, 2-[2-(3-Butoxyphenyl)-ethylamino]-1-(pi...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N2CCCCC2)c1
Show InChI InChI=1S/C19H30N2O2/c1-2-3-14-23-18-9-7-8-17(15-18)10-11-20-16-19(22)21-12-5-4-6-13-21/h7-9,15,20H,2-6,10-14,16H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247273
PNG
(US9447029, 2-{2-[3-(4,4,4-trifluorobutoxy)phenyl]-...)
Show SMILES FC(F)(F)CCCOc1cccc(CCNCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C18H25F3N2O3/c19-18(20,21)6-2-10-26-16-4-1-3-15(13-16)5-7-22-14-17(24)23-8-11-25-12-9-23/h1,3-4,13,22H,2,5-12,14H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247266
PNG
(US9447029, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N(CC)CC)c1
Show InChI InChI=1S/C18H30N2O2/c1-4-7-13-22-17-10-8-9-16(14-17)11-12-19-15-18(21)20(5-2)6-3/h8-10,14,19H,4-7,11-13,15H2,1-3H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247265
PNG
(US9447029, 2-[2-(3-Butoxyphenyl)-ethylamino]-1-(py...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C18H28N2O2/c1-2-3-13-22-17-8-6-7-16(14-17)9-10-19-15-18(21)20-11-4-5-12-20/h6-8,14,19H,2-5,9-13,15H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247275
PNG
(US9447029, 2-{[2-(3-Butoxyphenyl)-ethyl]-(2-methox...)
Show SMILES CCCCOc1cccc(CCN(CCOC)CC(=O)N(C)C)c1
Show InChI InChI=1S/C19H32N2O3/c1-5-6-13-24-18-9-7-8-17(15-18)10-11-21(12-14-23-4)16-19(22)20(2)3/h7-9,15H,5-6,10-14,16H2,1-4H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247270
PNG
(US9447029, 2-[2-(3-Pentyloxyphenyl)-ethylamino]-N,...)
Show SMILES CCCCCOc1cccc(CCNCC(=O)N(C)C)c1
Show InChI InChI=1S/C17H28N2O2/c1-4-5-6-12-21-16-9-7-8-15(13-16)10-11-18-14-17(20)19(2)3/h7-9,13,18H,4-6,10-12,14H2,1-3H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247272
PNG
(US9447029, 2-{2-[3-(4,4,4-trifluorobutoxy)-phenyl]...)
Show SMILES FC(F)(F)CCCOc1cccc(CCNCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C18H25F3N2O2/c19-18(20,21)8-4-12-25-16-6-3-5-15(13-16)7-9-22-14-17(24)23-10-1-2-11-23/h3,5-6,13,22H,1-2,4,7-12,14H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM161090
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N(C)C)c1
Show InChI InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM161090
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNCC(=O)N(C)C)c1
Show InChI InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM161093
PNG
(US9051240, 2-[2-(3-Butoxyphenyl)-ethylamino]-N,N-d...)
Show SMILES CCCCOc1cccc(CCNC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C17H28N2O2/c1-5-6-12-21-16-9-7-8-15(13-16)10-11-18-14(2)17(20)19(3)4/h7-9,13-14,18H,5-6,10-12H2,1-4H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247269
PNG
(US9447029, 2-{[2-(3-Butoxyphenyl)-ethyl]-(3-methox...)
Show SMILES CCCCOc1cccc(CCN(CCCOC)CC(=O)N(C)C)c1
Show InChI InChI=1S/C20H34N2O3/c1-5-6-15-25-19-10-7-9-18(16-19)11-13-22(12-8-14-24-4)17-20(23)21(2)3/h7,9-10,16H,5-6,8,11-15,17H2,1-4H3
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n/an/a 7.30E+3n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247274
PNG
(US9447029, 2-[2-(3-Benzyloxyphenyl)-ethylamino]-N,...)
Show SMILES CN(C)C(=O)CNCCc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C19H24N2O2/c1-21(2)19(22)14-20-12-11-16-9-6-10-18(13-16)23-15-17-7-4-3-5-8-17/h3-10,13,20H,11-12,14-15H2,1-2H3
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n/an/a 1.06E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247252
PNG
(US9447029, 1-3)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(CCC)CCC
Show InChI InChI=1S/C20H32F2N2O2/c1-4-7-13-26-18-10-8-9-17(14-18)20(21,22)16-23-15-19(25)24(11-5-2)12-6-3/h8-10,14,23H,4-7,11-13,15-16H2,1-3H3
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n/an/a 2.39E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


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More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247260
PNG
(US9447029, 1-32)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(CC)CC
Show InChI InChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247253
PNG
(US9447029, 1-6)
Show SMILES CCCCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C18H28F2N2O2/c1-4-5-6-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(2)3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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n/an/a 3.78E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247259
PNG
(US9447029, 1-29)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCCC1
Show InChI InChI=1S/C19H28F2N2O2/c1-2-3-12-25-17-9-7-8-16(13-17)19(20,21)15-22-14-18(24)23-10-5-4-6-11-23/h7-9,13,22H,2-6,10-12,14-15H2,1H3
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n/an/a 3.83E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247255
PNG
(US9447029, 1-14)
Show SMILES CN(C)C(=O)CNCC(F)(F)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C19H22F2N2O2/c1-23(2)18(24)12-22-14-19(20,21)16-9-6-10-17(11-16)25-13-15-7-4-3-5-8-15/h3-11,22H,12-14H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247263
PNG
(US9447029, 3-3)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CN(CCOC)CC(=O)N(C)C
Show InChI InChI=1S/C19H30F2N2O3/c1-5-6-11-26-17-9-7-8-16(13-17)19(20,21)15-23(10-12-25-4)14-18(24)22(2)3/h7-9,13H,5-6,10-12,14-15H2,1-4H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247257
PNG
(US9447029, 1-18)
Show SMILES FC(F)(F)CCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247258
PNG
(US9447029, 1-21)
Show SMILES FC(F)(F)CCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCOCC1
Show InChI InChI=1S/C18H23F5N2O3/c19-17(20,13-24-12-16(26)25-6-9-27-10-7-25)14-3-1-4-15(11-14)28-8-2-5-18(21,22)23/h1,3-4,11,24H,2,5-10,12-13H2
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247262
PNG
(US9447029, 3-2)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CN(CCCOC)CC(=O)N(C)C
Show InChI InChI=1S/C20H32F2N2O3/c1-5-6-13-27-18-10-7-9-17(14-18)20(21,22)16-24(11-8-12-26-4)15-19(25)23(2)3/h7,9-10,14H,5-6,8,11-13,15-16H2,1-4H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247250
PNG
(US9447029, 1-1)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C16H24F2N2O2/c1-4-5-9-22-14-8-6-7-13(10-14)16(17,18)12-19-11-15(21)20(2)3/h6-8,10,19H,4-5,9,11-12H2,1-3H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247261
PNG
(US9447029, 2-1)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNC(C)C(=O)N(C)C
Show InChI InChI=1S/C17H26F2N2O2/c1-5-6-10-23-15-9-7-8-14(11-15)17(18,19)12-20-13(2)16(22)21(3)4/h7-9,11,13,20H,5-6,10,12H2,1-4H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247256
PNG
(US9447029, 1-15)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247251
PNG
(US9447029, 1-2)
Show SMILES CCCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C17H26F2N2O2/c1-4-5-6-10-23-15-9-7-8-14(11-15)17(18,19)13-20-12-16(22)21(2)3/h7-9,11,20H,4-6,10,12-13H2,1-3H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM247264
PNG
(US9447029, 4-1)
Show SMILES CCCCOc1cccc(c1)C(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C16H25FN2O2/c1-4-5-9-21-14-8-6-7-13(10-14)15(17)11-18-12-16(20)19(2)3/h6-8,10,15,18H,4-5,9,11-12H2,1-3H3
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NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Test compound is dissolved in DMSO 500× the highest final concentration desired in the IC50 assay. 30 ml of deionized water is pre-warmed to 37...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%