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Compound Detail

CHEMBL338815

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

Basic Information

ChEMBL ID CHEMBL338815
Phase Preclinical
Structure Type MOL
InChI Key NREXIYOHZZCXFF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.32
ALogP
5
HBA
1
HBD
96.3
PSA (Ų)
0.41
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 C26H20N2O4
MW 424.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 440.0 nM 6.36 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