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Compound Detail

CHEMBL542731

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Cl.N#CC(c1cccnc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542731
Phase Preclinical
Structure Type MOL
InChI Key CBKUSTUOZZYUMO-UHFFFAOYSA-N
Parent Compound CHEMBL1191610
Active Moiety CHEMBL1191610
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.49
ALogP
4
HBA
0
HBD
43.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29ClN4
MW 433.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 630.0 nM 6.2 Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-An... 1433215

Literature References

PubMed DOI Target Context # Activities
1433215 10.1021/jm00100a018 Platelet-activating factor receptor 3

Data from ChEMBL 36 via Core Engine