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Compound Detail

CHEMBL126560

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CC(C)(C)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126560
Phase Preclinical
Structure Type MOL
InChI Key FPCIJEPFMZVEHT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
6.84
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.31
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 C29H29NO4
MW 455.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.44 5.44 3660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 3660.0 nM 5.44 In vitro inhibition of ADP-induced aggregation of human platelets 8254619

Literature References

PubMed DOI Target Context # Activities
8254619 10.1021/jm00076a017 Homo sapiens 1

Data from ChEMBL 36 via Core Engine