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Compound Detail

CHEMBL3667652

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Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667652
Phase Preclinical
Structure Type MOL
InChI Key GXVLEZZXTLMHOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.27
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FNO4S
MW 415.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 1.7 nM 8.77 Fluorometric Imaging Plate Reader (FLIPR) Assay: Cell Culture Conditions: CHO-K1... -

Data from ChEMBL 36 via Core Engine