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Compound Detail

CHEMBL1333832

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CC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1333832
Phase Preclinical
Structure Type MOL
InChI Key QEMAWQSHPMNNKL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.76
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O4S
MW 404.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.03 5.515 929.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 929.42 nM 6.03 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -
G-protein coupled receptor 35 IC50 = 9949.0 nM 5.0 PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... -

Data from ChEMBL 36 via Core Engine