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Compound Detail

CHEMBL598143

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COc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598143
Phase Preclinical
Structure Type MOL
InChI Key VQLQSPXLCMPBHR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
5.67
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN2O3S
MW 450.95
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 7.21 6.86 61.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 61.0 nM 7.21 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20022749
Prostaglandin D2 receptor 2 IC50 = 310.0 nM 6.51 Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed... 20022749

Literature References

PubMed DOI Target Context # Activities
20022749 10.1016/j.bmcl.2009.12.015 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine