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Compound Detail

CHEMBL1903660

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COc1ccc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1903660
Phase Preclinical
Structure Type MOL
InChI Key LMQIJSSBMUUUPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O3S
MW 328.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.31 4.31 48700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 48700.0 nM 4.31 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -

Data from ChEMBL 36 via Core Engine