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Compound Detail

CHEMBL545072

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CN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545072
Phase Preclinical
Structure Type MOL
InChI Key BLZHUNCRLYWYRS-UHFFFAOYSA-N
Parent Compound CHEMBL1193630
Active Moiety CHEMBL1193630
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.51
ALogP
5
HBA
0
HBD
63.5
PSA (Ų)
0.56
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 C27H30ClN5O
MW 476.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 60.0 nM 7.22 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