Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL591983

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)N1CCC(c2ccccc2)(c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591983
Phase Preclinical
Structure Type MOL
InChI Key KCGZQDCIVWKSRJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.0
MW (Da)
5.02
ALogP
4
HBA
1
HBD
70.5
PSA (Ų)
0.59
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 C24H23ClN2O3S
MW 454.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 7.28 6.77 52.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 52.0 nM 7.28 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20022749
Prostaglandin D2 receptor 2 IC50 = 550.0 nM 6.26 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