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

CHEMBL4847703

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
CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847703
Phase Preclinical
Structure Type MOL
InChI Key PTJBMQVUHYZJLN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.81
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN7O
MW 393.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 6
CHEMBL6144
 IC50 7.75 6.7433 18.0 3
Rhodopsin kinase GRK7
CHEMBL1075133
 IC50 7.44 7.44 36.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 7.29 7.29 51.0 1
G protein-coupled receptor kinase 4
CHEMBL5861
 IC50 6.72 6.72 190.0 1
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 6.35 6.35 450.0 1
Aurora kinase A
CHEMBL4722
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 6 IC50 = 18.0 nM 7.75 Inhibition of recombinant full-length human GRK6 using casein as substrate measu... 34291633
G protein-coupled receptor kinase 6 IC50 = 33.0 nM 7.48 Inhibition of human GRK6 using casein as substrate in presence of [gamma33P]ATP ... 34291633
Rhodopsin kinase GRK7 IC50 = 36.0 nM 7.44 Inhibition of recombinant full length human GRK7 using casein as substrate incub... 34291633
G protein-coupled receptor kinase 5 IC50 = 51.0 nM 7.29 Inhibition of recombinant full length human GRK5 using casein as substrate incub... 34291633
G protein-coupled receptor kinase 4 IC50 = 190.0 nM 6.72 Inhibition of human GRK4 using casein as substrate in presence of [gamma33P]ATP ... 34291633
Rhodopsin kinase GRK1 IC50 = 450.0 nM 6.35 Inhibition of human GRK1 using casein as substrate in presence of [gamma33P]ATP ... 34291633
Aurora kinase A IC50 = 4600.0 nM 5.34 Inhibition of recombinant full length human Aurora A using LRRASLG as substrate ... 34291633
G protein-coupled receptor kinase 6 IC50 = 10000.0 nM 5.0 Binding affinity to FLAG-tagged GRK6 in human KMS11 cells incubated for 2.5 hrs ... 34291633

Literature References

PubMed DOI Target Context # Activities
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 6 3
34291633 10.1021/acs.jmedchem.1c00506 Aurora kinase A 1
34291633 10.1021/acs.jmedchem.1c00506 Insulin-like growth factor 1 receptor 1
34291633 10.1021/acs.jmedchem.1c00506 Rhodopsin kinase GRK1 1
34291633 10.1021/acs.jmedchem.1c00506 Beta-adrenergic receptor kinase 1 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 3 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 4 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 5 1
34291633 10.1021/acs.jmedchem.1c00506 Rhodopsin kinase GRK7 1

Data from ChEMBL 36 via Core Engine