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Compound Detail

CHEMBL2385113

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Cc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385113
Phase Preclinical
Structure Type MOL
InChI Key XRNSYBJMDSHXLW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.76
ALogP
6
HBA
1
HBD
102.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O4S
MW 447.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.4 7.79 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 4.0 nM 8.4 Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 ce... 23601708
Prostaglandin D2 receptor 2 IC50 = 66.0 nM 7.18 Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibitio... 23601708

Literature References

PubMed DOI Target Context # Activities
23601708 10.1016/j.bmcl.2013.03.093 Prostaglandin D2 receptor 2 2

Data from ChEMBL 36 via Core Engine