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Compound Detail

CHEMBL605138

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O=C(O)Cc1sc(Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605138
Phase Preclinical
Structure Type MOL
InChI Key QODMXQCSKJTSSP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
6.10
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.39
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 C21H15BrN2O2S
MW 439.33
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 6.66 6.545 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 220.0 nM 6.66 Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green mon... 20031403
Prostaglandin D2 receptor 2 IC50 = 370.0 nM 6.43 Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed... 20031403

Literature References

PubMed DOI Target Context # Activities
20031403 10.1016/j.bmcl.2009.12.008 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine