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BDBM50383380 CHEMBL2030553::CHEMBL2070047::US9765037, Compound 28

SMILES: COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12

InChI Key: InChIKey=MBHHJCMRPHUOAD-UHFFFAOYSA-N

Data: 2 KI  12 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50383380   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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>1.50E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human ABL by radiometric assay


J Med Chem 55: 2803-10 (2012)


Article DOI: 10.1021/jm201725v
BindingDB Entry DOI: 10.7270/Q2ST7QVK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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>2.00E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human SRC by radiometric assay


J Med Chem 55: 2803-10 (2012)


Article DOI: 10.1021/jm201725v
BindingDB Entry DOI: 10.7270/Q2ST7QVK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human p38alpha using myelin basic protein as substrate after 180 mins


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Ephrin type-A receptor 3 (EPHA3)


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase HCK


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphorimaging method


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a 4.90n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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US Patent
n/an/a 2.30n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a 620n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphorimaging method


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM50383380
PNG
(CHEMBL2030553 | CHEMBL2070047 | US9765037, Compoun...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair