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Compound Detail

CHEMBL112672

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

Basic Information

ChEMBL ID CHEMBL112672
Phase Preclinical
Structure Type MOL
InChI Key FLDVUMJKXADLDJ-UHFFFAOYSA-M
Parent Compound CHEMBL1180068
Active Moiety CHEMBL1180068
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

563.8
MW (Da)
7.77
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H59IN2O5
MW 690.75
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 22.0 nM 7.66 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