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Compound Detail

CHEMBL4464632

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C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464632
Phase Preclinical
Structure Type MOL
InChI Key PYFNYNPQSUXBGV-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.68
ALogP
7
HBA
5
HBD
147.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7O3
MW 443.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 7 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 6.66 5.542 220.0 5
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 1
G protein-coupled receptor kinase 5
CHEMBL3879830
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 5 IC50 = 220.0 nM 6.66 Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gam... 31857838
G protein-coupled receptor kinase 5 IC50 = 220.0 nM 6.66 Time dependent inhibition of GRK5 (unknown origin) 36055000
Unchecked IC50 = 410.0 nM 6.39 Inhibition of bovine GRK6 using tubulin as substrate measured after 4 hrs by [ga... 31857838
G protein-coupled receptor kinase 5 IC50 = 6200.0 nM 5.21 Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [g... 31857838
G protein-coupled receptor kinase 5 IC50 = 11300.0 nM 4.95 Inhibition of human GRK5 using tubulin as substrate measured after 30 mins by [g... 31857838
G protein-coupled receptor kinase 5 IC50 = 59000.0 nM 4.23 Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [ga... 31857838
G protein-coupled receptor kinase 5 IC50 = 100000.0 nM 4.0 Inhibition of bovine GRK5 C474S mutant using tubulin as substrate measured after... 31857838

Literature References

PubMed DOI Target Context # Activities
31857838 10.1021/acsmedchemlett.9b00365 G protein-coupled receptor kinase 5 7
31857838 10.1021/acsmedchemlett.9b00365 Unchecked 2
31857838 10.1021/acsmedchemlett.9b00365 Rhodopsin kinase GRK1 1
31857838 10.1021/acsmedchemlett.9b00365 Beta-adrenergic receptor kinase 1 1
36055000 10.1016/j.ejmech.2022.114668 Beta-adrenergic receptor kinase 1 1
36055000 10.1016/j.ejmech.2022.114668 G protein-coupled receptor kinase 5 1
36055000 10.1016/j.ejmech.2022.114668 Rhodopsin kinase GRK1 1

Data from ChEMBL 36 via Core Engine