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PubMed code 1573636

Compile data set for download or QSAR
Found 26 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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005758
PNG
((+)-Hexyl-carbamic acid 1-ethyl-3a-methyl-1,2,3,3a...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19?,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005758
PNG
((+)-Hexyl-carbamic acid 1-ethyl-3a-methyl-1,2,3,3a...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(3,18(16)15-17)11-13-23(19)5-2/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19?,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005761
PNG
((+)-Heptyl-carbamic acid 1-ethyl-3a-methyl-1,2,3,3...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-18-11-10-17-15-20-22(3,19(17)16-18)12-14-24(20)5-2/h10-11,16,20H,4-9,12-15H2,1-3H3,(H,23,25)/t20?,22-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005763
PNG
((+/-)-Methyl-carbamic acid 1-ethyl-3a-methyl-1,2,3...)
Show SMILES CCN1CC[C@]2(C)C1Cc1ccc(OC(=O)NC)cc21
Show InChI InChI=1S/C16H22N2O2/c1-4-18-8-7-16(2)13-10-12(20-15(19)17-3)6-5-11(13)9-14(16)18/h5-6,10,14H,4,7-9H2,1-3H3,(H,17,19)/t14?,16-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005761
PNG
((+)-Heptyl-carbamic acid 1-ethyl-3a-methyl-1,2,3,3...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H34N2O2/c1-4-6-7-8-9-13-23-21(25)26-18-11-10-17-15-20-22(3,19(17)16-18)12-14-24(20)5-2/h10-11,16,20H,4-9,12-15H2,1-3H3,(H,23,25)/t20?,22-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50368602
PNG
(CHEMBL2448609)
Show SMILES O.CCCCCCNC(=O)Oc1ccc2CC3N(CCC)CC[C@@]3(C)c2c1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C22H34N2O2.C20H18O8.H2O/c1-4-6-7-8-12-23-21(25)26-18-10-9-17-15-20-22(3,19(17)16-18)11-14-24(20)13-5-2;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h9-10,16,20H,4-8,11-15H2,1-3H3,(H,23,25);3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t20?,22-;;/m0../s1
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n/an/a 62n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005759
PNG
((+/-)-Benzyl-carbamic acid 1-ethyl-3a-methyl-1,2,3...)
Show SMILES CCN1CC[C@]2(C)C1Cc1ccc(OC(=O)NCc3ccccc3)cc21
Show InChI InChI=1S/C22H26N2O2/c1-3-24-12-11-22(2)19-14-18(10-9-17(19)13-20(22)24)26-21(25)23-15-16-7-5-4-6-8-16/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,23,25)/t20?,22-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005777
PNG
((+/-)-Hexyl-carbamic acid 1,3a-dimethyl-1,2,3,3a,8...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C20H30N2O2/c1-4-5-6-7-11-21-19(23)24-16-9-8-15-13-18-20(2,17(15)14-16)10-12-22(18)3/h8-9,14,18H,4-7,10-13H2,1-3H3,(H,21,23)/t18?,20-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005776
PNG
((+/-)-Butyl-carbamic acid 1-ethyl-3a-methyl-1,2,3,...)
Show SMILES CCCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C19H28N2O2/c1-4-6-10-20-18(22)23-15-8-7-14-12-17-19(3,16(14)13-15)9-11-21(17)5-2/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,20,22)/t17?,19-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005762
PNG
((+/-)-Heptyl-carbamic acid 3a-methyl-1-propyl-1,2,...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3N(CCC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C23H36N2O2/c1-4-6-7-8-9-13-24-22(26)27-19-11-10-18-16-21-23(3,20(18)17-19)12-15-25(21)14-5-2/h10-11,17,21H,4-9,12-16H2,1-3H3,(H,24,26)/t21?,23-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005775
PNG
(CHEMBL32966 | Heptyl-carbamic acid 1,3a-dimethyl-1...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-4-5-6-7-8-12-22-20(24)25-17-10-9-16-14-19-21(2,18(16)15-17)11-13-23(19)3/h9-10,15,19H,4-8,11-14H2,1-3H3,(H,22,24)/t19?,21-/m0/s1
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n/an/a 114n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 128n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005773
PNG
((+/-)-Propyl-carbamic acid 1-ethyl-3a-methyl-1,2,3...)
Show SMILES CCCNC(=O)Oc1ccc2CC3N(CC)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C18H26N2O2/c1-4-9-19-17(21)22-14-7-6-13-11-16-18(3,15(13)12-14)8-10-20(16)5-2/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,19,21)/t16?,18-/m0/s1
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n/an/a 154n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005770
PNG
((+/-)-Phenyl-carbamic acid 1-ethyl-3a-methyl-1,2,3...)
Show SMILES CCN1CC[C@]2(C)C1Cc1ccc(OC(=O)Nc3ccccc3)cc21
Show InChI InChI=1S/C21H24N2O2/c1-3-23-12-11-21(2)18-14-17(10-9-15(18)13-19(21)23)25-20(24)22-16-7-5-4-6-8-16/h4-10,14,19H,3,11-13H2,1-2H3,(H,22,24)/t19?,21-/m0/s1
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n/an/a 176n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005769
PNG
((+/-)-Hexyl-carbamic acid 1-ethyl-1,2,3,3a,8,8a-he...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CC)c2c1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-9-8-15-13-19-17(18(15)14-16)10-12-22(19)4-2/h8-9,14,17,19H,3-7,10-13H2,1-2H3,(H,21,23)/t17-,19?/m0/s1
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n/an/a 208n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005768
PNG
((+/-)-Methyl-carbamic acid 1-ethyl-1,2,3,3a,8,8a-h...)
Show SMILES CCN1CC[C@@H]2C1Cc1ccc(OC(=O)NC)cc21
Show InChI InChI=1S/C15H20N2O2/c1-3-17-7-6-12-13-9-11(19-15(18)16-2)5-4-10(13)8-14(12)17/h4-5,9,12,14H,3,6-8H2,1-2H3,(H,16,18)/t12-,14?/m0/s1
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n/an/a 253n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005772
PNG
((+/-)-Heptyl-carbamic acid 1-ethyl-1,2,3,3a,8,8a-h...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CC)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-10-9-16-14-20-18(19(16)15-17)11-13-23(20)4-2/h9-10,15,18,20H,3-8,11-14H2,1-2H3,(H,22,24)/t18-,20?/m0/s1
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n/an/a 381n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005760
PNG
((+/-)-Heptyl-carbamic acid 1-benzyl-3a-methyl-1,2,...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3N(Cc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C27H36N2O2/c1-3-4-5-6-10-16-28-26(30)31-23-14-13-22-18-25-27(2,24(22)19-23)15-17-29(25)20-21-11-8-7-9-12-21/h7-9,11-14,19,25H,3-6,10,15-18,20H2,1-2H3,(H,28,30)/t25?,27-/m0/s1
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n/an/a 506n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005765
PNG
((+/-)-Hexyl-carbamic acid 1-propyl-1,2,3,3a,8,8a-h...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CCC)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-11-22-21(24)25-17-9-8-16-14-20-18(19(16)15-17)10-13-23(20)12-4-2/h8-9,15,18,20H,3-7,10-14H2,1-2H3,(H,22,24)/t18-,20?/m0/s1
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n/an/a 518n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005765
PNG
((+/-)-Hexyl-carbamic acid 1-propyl-1,2,3,3a,8,8a-h...)
Show SMILES CCCCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CCC)c2c1
Show InChI InChI=1S/C21H32N2O2/c1-3-5-6-7-11-22-21(24)25-17-9-8-16-14-20-18(19(16)15-17)10-13-23(20)12-4-2/h8-9,15,18,20H,3-7,10-14H2,1-2H3,(H,22,24)/t18-,20?/m0/s1
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n/an/a 546n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005771
PNG
((+/-)-Heptyl-carbamic acid 1-propyl-1,2,3,3a,8,8a-...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CCC)c2c1
Show InChI InChI=1S/C22H34N2O2/c1-3-5-6-7-8-12-23-22(25)26-18-10-9-17-15-21-19(20(17)16-18)11-14-24(21)13-4-2/h9-10,16,19,21H,3-8,11-15H2,1-2H3,(H,23,25)/t19-,21?/m0/s1
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n/an/a 629n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005764
PNG
((+/-)-Butyl-carbamic acid 1-ethyl-1,2,3,3a,8,8a-he...)
Show SMILES CCCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CC)c2c1
Show InChI InChI=1S/C18H26N2O2/c1-3-5-9-19-18(21)22-14-7-6-13-11-17-15(16(13)12-14)8-10-20(17)4-2/h6-7,12,15,17H,3-5,8-11H2,1-2H3,(H,19,21)/t15-,17?/m0/s1
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n/an/a 1.08E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005767
PNG
((+/-)-(1-Phenyl-ethyl)-carbamic acid 1-ethyl-3a-me...)
Show SMILES CCN1CC[C@]2(C)C1Cc1ccc(OC(=O)N[C@@H](C)c3ccccc3)cc21
Show InChI InChI=1S/C23H28N2O2/c1-4-25-13-12-23(3)20-15-19(11-10-18(20)14-21(23)25)27-22(26)24-16(2)17-8-6-5-7-9-17/h5-11,15-16,21H,4,12-14H2,1-3H3,(H,24,26)/t16-,21?,23-/m0/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005774
PNG
((+/-)-Propyl-carbamic acid 1-ethyl-1,2,3,3a,8,8a-h...)
Show SMILES CCCNC(=O)Oc1ccc2CC3[C@@H](CCN3CC)c2c1
Show InChI InChI=1S/C17H24N2O2/c1-3-8-18-17(20)21-13-6-5-12-10-16-14(15(12)11-13)7-9-19(16)4-2/h5-6,11,14,16H,3-4,7-10H2,1-2H3,(H,18,20)/t14-,16?/m0/s1
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n/an/a 2.19E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005766
PNG
((+/-)-tert-Butyl-carbamic acid 1-ethyl-3a-methyl-1...)
Show SMILES CCN1CC[C@]2(C)C1Cc1ccc(OC(=O)NC(C)(C)C)cc21
Show InChI InChI=1S/C19H28N2O2/c1-6-21-10-9-19(5)15-12-14(8-7-13(15)11-16(19)21)23-17(22)20-18(2,3)4/h7-8,12,16H,6,9-11H2,1-5H3,(H,20,22)/t16?,19-/m0/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


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