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Compound Detail

CHEMBL213679

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O=C(O)COc1cccc2c1C(O)C[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213679
Phase Preclinical
Structure Type MOL
InChI Key XXDPZQAVYHVWAV-UQTORGHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.84
ALogP
6
HBA
3
HBD
116.5
PSA (Ų)
0.49
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 C26H25NO7
MW 463.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.13

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.7 6.7 198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 198.0 nM 6.7 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma 16824754

Literature References

PubMed DOI Target Context # Activities
16824754 10.1016/j.bmcl.2006.06.033 Rattus norvegicus 1
16824754 10.1016/j.bmcl.2006.06.033 Homo sapiens 1

Data from ChEMBL 36 via Core Engine