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Compound Detail

CHEMBL19033

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COc1ccc(-c2nc(CNC(=O)NC(C)C)sc2-c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19033
Phase Preclinical
Structure Type MOL
InChI Key NYXXPZVQPYBCFY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.70
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.59
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 C22H25N3O3S
MW 411.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 42.0 nM 7.38 In vitro antiplatelet activity against arachidonic acid induced malondialdehyde ... 8164261

Literature References

PubMed DOI Target Context # Activities
8164261 10.1021/jm00034a017 Cavia porcellus 4
8164261 10.1021/jm00034a017 Oryctolagus cuniculus 1
8164261 10.1021/jm00034a017 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine