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Compound Detail

CHEMBL3667658

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

Basic Information

ChEMBL ID CHEMBL3667658
Phase Preclinical
Structure Type MOL
InChI Key WATVBUYXYHXDRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
3.37
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClNO5S
MW 433.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 5.6 nM 8.25 Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1... -

Data from ChEMBL 36 via Core Engine