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Compound Detail

CHEMBL4082775

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O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082775
Phase Preclinical
Structure Type MOL
InChI Key XWJOKKXDMHSILW-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.41
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O
MW 384.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

IC50 6 meas. best 8.74
EC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 3
CHEMBL1075166
 IC50 8.74 8.74 1.8 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.21 8.21 6.1 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.62 7.62 24.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 5.24 5.24 5700.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.2 5.2 6300.0 1
Rhodopsin kinase GRK7
CHEMBL1075133
 IC50 5.06 5.06 8800.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 EC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 3 IC50 = 1.8 nM 8.74 Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculov... 28699740
Beta-adrenergic receptor kinase 1 IC50 = 6.1 nM 8.21 Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... 28699740
Rho-associated protein kinase 2 IC50 = 24.0 nM 7.62 Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ... 28699740
G protein-coupled receptor kinase 5 IC50 = 5700.0 nM 5.24 Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculov... 28699740
Protein kinase C alpha type IC50 = 6300.0 nM 5.2 Inhibition of human PKCalpha active using MBP as substrate after 60 mins in pres... 28699740
Rhodopsin kinase GRK7 IC50 = 8800.0 nM 5.06 Inhibition of recombinant human full length GST-tagged GRK7 expressed in baculov... 28699740
Beta-adrenergic receptor kinase 1 EC50 = 41000.0 nM 4.39 Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-sti... 28699740

Literature References

PubMed DOI Target Context # Activities
28699740 10.1021/acs.jmedchem.7b00443 Beta-adrenergic receptor kinase 1 3
28699740 10.1021/acs.jmedchem.7b00443 Rho-associated protein kinase 2 1
28699740 10.1021/acs.jmedchem.7b00443 Protein kinase C alpha type 1
28699740 10.1021/acs.jmedchem.7b00443 Cytochrome P450 3A4 1
28699740 10.1021/acs.jmedchem.7b00443 Rhodopsin kinase GRK1 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 3 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 5 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 6 1
28699740 10.1021/acs.jmedchem.7b00443 Rhodopsin kinase GRK7 1

Data from ChEMBL 36 via Core Engine