Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3808660

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3808660
Phase Preclinical
Structure Type MOL
InChI Key BLMBNKDQXGINRE-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

499.5
MW (Da)
3.29
ALogP
5
HBA
5
HBD
140.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN7O3
MW 499.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.15

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.96 7.96 11.0 2
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 6.82 6.82 150.0 2
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 6.66 6.5125 220.0 4
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 5.41 5.41 3900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay 27050625
Rho-associated protein kinase 1 IC50 = 11.0 nM 7.96 Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays w... -
Beta-adrenergic receptor kinase 1 IC50 = 150.0 nM 6.82 Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) ... 27050625
Beta-adrenergic receptor kinase 1 IC50 = 150.0 nM 6.82 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -
G protein-coupled receptor kinase 5 IC50 = 220.0 nM 6.66 Inhibition of human GRK5 C474S mutant using porcine brain tubulin as substrate i... 33393767
G protein-coupled receptor kinase 5 IC50 = 280.0 nM 6.55 Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for ... 33393767
G protein-coupled receptor kinase 5 IC50 = 380.0 nM 6.42 Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE metho... 27050625
G protein-coupled receptor kinase 5 IC50 = 380.0 nM 6.42 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -
Rhodopsin kinase GRK1 IC50 = 3900.0 nM 5.41 Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE metho... 27050625
Rhodopsin kinase GRK1 IC50 = 3900.0 nM 5.41 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -

Literature References

PubMed DOI Target Context # Activities
27050625 10.1021/acs.jmedchem.5b02000 Beta-adrenergic receptor kinase 1 2
27050625 10.1021/acs.jmedchem.5b02000 Unchecked 2
27050625 10.1021/acs.jmedchem.5b02000 Rho-associated protein kinase 1 2
33393767 10.1021/acs.jmedchem.0c01522 G protein-coupled receptor kinase 5 2
33393767 10.1021/acs.jmedchem.0c01522 Unchecked 2
27050625 10.1021/acs.jmedchem.5b02000 Rhodopsin kinase GRK1 1
27050625 10.1021/acs.jmedchem.5b02000 G protein-coupled receptor kinase 5 1
33393767 10.1021/acs.jmedchem.0c01522 Beta-adrenergic receptor kinase 1 1

Data from ChEMBL 36 via Core Engine