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Compound Detail

CHEMBL3729359

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Cc1ccc(Oc2cccc(NCC(=O)N/N=C/c3c(Cl)cncc3Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3729359
Phase Preclinical
Structure Type MOL
InChI Key GFILHCUXWQGXCW-NSKAYECMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
5.05
ALogP
5
HBA
2
HBD
75.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N4O2
MW 429.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 Ki = 1000.0 nM 6.0 Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay -

Data from ChEMBL 36 via Core Engine