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Compound Detail

CHEMBL112990

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

Basic Information

ChEMBL ID CHEMBL112990
Phase Preclinical
Structure Type MOL
InChI Key BMJVIEQPEADXMT-UHFFFAOYSA-M
Parent Compound CHEMBL1180084
Active Moiety CHEMBL1180084
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

503.8
MW (Da)
8.52
ALogP
3
HBA
0
HBD
50.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H55IN2O3
MW 630.70
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.12

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 160.0 nM 6.8 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