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Compound Detail

CHEMBL18577

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COc1ccc(-c2nc(CNC(=O)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1

Basic Information

ChEMBL ID CHEMBL18577
Phase Preclinical
Structure Type MOL
InChI Key FQGMQBHQTQHUAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.04
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O4S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 660.0 nM 6.18 In vitro antiplatelet activity against arachidonic acid induced malondialdehyde ... 8164261

Literature References

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

Data from ChEMBL 36 via Core Engine