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Compound Detail

CHEMBL3718989

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COc1ccc2cc(-c3cccc(-c4nnc(SCC(=O)O)[nH]4)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718989
Phase Preclinical
Structure Type MOL
InChI Key CAVOJMAAZZFQHO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.48
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.47
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 C21H17N3O3S
MW 391.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 6
CHEMBL6144
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 6 IC50 = 510.0 nM 6.29 Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide ... -

Data from ChEMBL 36 via Core Engine