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Compound Detail

CHEMBL371399

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O=C(O)COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371399
Phase Preclinical
Structure Type MOL
InChI Key FKZZVYKWUODUGT-IQGLISFBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.72
ALogP
5
HBA
2
HBD
96.3
PSA (Ų)
0.54
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 C26H25NO6
MW 447.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell line
CHEMBL614840
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell line IC50 = 3200.0 nM 5.5 Inhibition concentration against ADP-induced platelet aggregation using human pl... 15914004

Literature References

PubMed DOI Target Context # Activities
15914004 10.1016/j.bmcl.2005.04.047 Cell line 1
15914004 10.1016/j.bmcl.2005.04.047 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine