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Compound Detail

CHEMBL100497

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Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100497
Phase Preclinical
Structure Type MOL
InChI Key JGAHZDPLEUWCNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.02
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O
MW 453.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 8.04 8.04 9.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 9.1 nM 8.04 Inhibition of PAF-induced platelet aggregation 8411016

Literature References

PubMed DOI Target Context # Activities
8411016 10.1021/jm00072a019 Platelet-activating factor receptor 3

Data from ChEMBL 36 via Core Engine