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Compound Detail

CHEMBL603163

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CN(C)c1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603163
Phase Preclinical
Structure Type MOL
InChI Key AVBDLXHPWWYFRM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
4.93
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrN2O2S
MW 417.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 460.0 nM 6.34 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green mon... 20031403

Literature References

PubMed DOI Target Context # Activities
20031403 10.1016/j.bmcl.2009.12.008 Prostaglandin D2 receptor 2 2

Data from ChEMBL 36 via Core Engine