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Compound Detail

CHEMBL2115424

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CSCC[C@H]1NC(=O)[C@@H]([C@H](C)c2cccc3ccccc23)NC1=O

Basic Information

ChEMBL ID CHEMBL2115424
Phase Preclinical
Structure Type MOL
InChI Key MHROYURCTLZSMV-CSMYWGQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
2.68
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O2S
MW 342.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 180.0 nM 6.75 Inhibition of rabbit platelet aggregation induced by PAF (Platelet activating fa... 3656347

Literature References

PubMed DOI Target Context # Activities
3656347 10.1021/jm00393a002 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine