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Compound Detail

CHEMBL3639664

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Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)c2ccc(F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3639664
Phase Preclinical
Structure Type MOL
InChI Key QLPKQCYPZISVIV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.9
MW (Da)
6.21
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17ClF2O4S
MW 486.92
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 2.3 nM 8.64 Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1... -

Data from ChEMBL 36 via Core Engine