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Compound Detail

CHEMBL115442

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CCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115442
Phase Preclinical
Structure Type MOL
InChI Key QEKSKTHIUVEOQW-UHFFFAOYSA-M
Parent Compound CHEMBL1180157
Active Moiety CHEMBL1180157
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.23
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.57
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 C15H23IN2O3S
MW 438.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 190.0 nM 6.72 In vitro inhibition of platelet aggregation (rabbit) induced by PAF 1956051

Literature References

PubMed DOI Target Context # Activities
1956051 10.1021/jm00115a025 Oryctolagus cuniculus 1
1956051 10.1021/jm00115a025 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine