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Compound Detail

CHEMBL113582

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CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)NCCCc1ccccc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113582
Phase Preclinical
Structure Type MOL
InChI Key STNXLSYVAPSUQL-UHFFFAOYSA-N
Parent Compound CHEMBL1180099
Active Moiety CHEMBL1180099
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
2.85
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34IN3O6
MW 599.47
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 1300.0 nM 5.89 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