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Compound Detail

CHEMBL2385131

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COc1c(CC(=O)O)c(C)nn1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385131
Phase Preclinical
Structure Type MOL
InChI Key QSNPEKBNEFKQKU-UXHICEINSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.56
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.63
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 C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 1600.0 nM 5.8 Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 ce... 23601708

Literature References

PubMed DOI Target Context # Activities
23601708 10.1016/j.bmcl.2013.03.093 Prostaglandin D2 receptor 2 1

Data from ChEMBL 36 via Core Engine