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Compound Detail

CHEMBL3717496

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COc1ccc(O)c(-c2nnc(SCC(=O)O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717496
Phase Preclinical
Structure Type MOL
InChI Key XTJKPZZOQKQFMC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
1.36
ALogP
6
HBA
3
HBD
108.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N3O4S
MW 281.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 6
CHEMBL6144
 IC50 5.34 5.34 4550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 6 IC50 = 4550.0 nM 5.34 Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide ... -

Data from ChEMBL 36 via Core Engine