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Compound Detail

CHEMBL2368940

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CSC[C@@H]1N=C(C2=C(O)C=CC2)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O

Basic Information

ChEMBL ID CHEMBL2368940
Phase Preclinical
Structure Type MOL
InChI Key RVPUUBKIEROAIL-IHUDTTQWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.83
ALogP
5
HBA
2
HBD
82.0
PSA (Ų)
0.78
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 C22H25N3O3S
MW 411.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.47

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 370.0 nM 6.43 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