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Compound Detail

CHEMBL3667640

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Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667640
Phase Preclinical
Structure Type MOL
InChI Key QSKPDDMBZVXLAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
5.71
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClNO4S
MW 472.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 6.1 nM 8.21 Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1... -

Data from ChEMBL 36 via Core Engine