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Compound Detail

CHEMBL3731835

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Cc1ccc(Oc2cccc(NCC(=O)N/N=C/c3ccncc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731835
Phase Preclinical
Structure Type MOL
InChI Key OCOFWWRLWULHEU-ZVHZXABRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.74
ALogP
5
HBA
2
HBD
75.6
PSA (Ų)
0.50
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 C21H20N4O2
MW 360.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 Ki = 10.0 nM 8.0 Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay -

Data from ChEMBL 36 via Core Engine