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Compound Detail

CHEMBL112440

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CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCCOC(=O)C(C)(C)C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112440
Phase Preclinical
Structure Type MOL
InChI Key JXZKKMYEZKYWSP-UHFFFAOYSA-M
Parent Compound CHEMBL1180055
Active Moiety CHEMBL1180055
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.48
ALogP
6
HBA
0
HBD
86.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33IN2O6
MW 536.41
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 1700.0 nM 5.77 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