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Compound Detail

CHEMBL119463

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O=C(O)/C=C/c1cccc(OCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119463
Phase Preclinical
Structure Type MOL
InChI Key AVYPWCGFNKLDKA-CCEZHUSRSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.69
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.41
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 C25H19NO4
MW 397.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

EC50 1 meas. best 4.85
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 14000.0 nM 4.85 Antiaggregatory activity in platelet rich human plasma 21413808
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of ADP-induced human platelet aggregation. 1404230

Literature References

PubMed DOI Target Context # Activities
1404230 10.1021/jm00097a006 Unchecked 1
21413808 10.1021/jm1013693 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine