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Compound Detail

CHEMBL1644214

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COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644214
Phase Preclinical
Structure Type MOL
InChI Key QBDCAGNZOIEWRB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.4
MW (Da)
5.25
ALogP
6
HBA
2
HBD
93.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25Cl2N3O4
MW 502.40
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL4427
 IC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 0.05012 nM 10.3 Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed ... 21147533

Literature References

PubMed DOI Target Context # Activities
21147533 10.1016/j.bmcl.2010.11.071 Prostaglandin D2 receptor 1

Data from ChEMBL 36 via Core Engine