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Compound Detail

CHEMBL325302

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O=C(O)c1ccc(OCCCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325302
Phase Preclinical
Structure Type MOL
InChI Key TYKBETLXJSWBHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.72
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO4
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of ADP-induced human platelet aggregation. 1404230

Literature References

PubMed DOI Target Context # Activities
1404230 10.1021/jm00097a006 Unchecked 1

Data from ChEMBL 36 via Core Engine