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Compound Detail

CHEMBL422963

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CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)NCC1CCCCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422963
Phase Preclinical
Structure Type MOL
InChI Key CUCRWKFRERPLFZ-UHFFFAOYSA-N
Parent Compound CHEMBL1185603
Active Moiety CHEMBL1185603
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
2.80
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36IN3O6
MW 577.46
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 2000.0 nM 5.7 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