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Compound Detail

CHEMBL421618

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CCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421618
Phase Preclinical
Structure Type MOL
InChI Key ZTJUUYXLVCASMZ-UHFFFAOYSA-M
Parent Compound CHEMBL1185567
Active Moiety CHEMBL1185567
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.8
MW (Da)
7.51
ALogP
4
HBA
0
HBD
59.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H53IN2O4
MW 644.68
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 0.30

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 80.0 nM 7.1 Inhibitory activity expressed as the concentration required to inhibit platelet-... 1992139

Literature References

PubMed DOI Target Context # Activities
1992139 10.1021/jm00105a058 Platelet-activating factor receptor 2

Data from ChEMBL 36 via Core Engine