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Compound Detail

CHEMBL1915857

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Cc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915857
Phase Preclinical
Structure Type MOL
InChI Key OQOSBTADWVKSLN-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.9
MW (Da)
5.06
ALogP
5
HBA
2
HBD
94.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClNO6
MW 481.93
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.37 8.37 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 4.3 nM 8.37 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21982795

Literature References

PubMed DOI Target Context # Activities
21982795 10.1016/j.bmc.2011.08.065 Prostacyclin receptor 1
21982795 10.1016/j.bmc.2011.08.065 Prostaglandin D2 receptor 1

Data from ChEMBL 36 via Core Engine