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Compound Detail

CHEMBL1081033

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O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081033
Phase Preclinical
Structure Type MOL
InChI Key DLFUUJGZDKWHQU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
6.56
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN2O2S
MW 420.92
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 10.14 8.945 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 0.072 nM 10.14 Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed... 20137942
Prostaglandin D2 receptor 2 IC50 = 18.0 nM 7.75 Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells 20137942

Literature References

PubMed DOI Target Context # Activities
20137942 10.1016/j.bmcl.2010.01.092 Prostaglandin D2 receptor 2 3

Data from ChEMBL 36 via Core Engine