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Compound Detail

CHEMBL127325

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

Basic Information

ChEMBL ID CHEMBL127325
Phase Preclinical
Structure Type MOL
InChI Key CMNLOAUYHHYCHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
6.37
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO4
MW 439.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 570.0 nM 6.24 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