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Compound Detail

CHEMBL100853

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

Basic Information

ChEMBL ID CHEMBL100853
Phase Preclinical
Structure Type MOL
InChI Key HEHIASJYLABZLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
2.19
ALogP
5
HBA
1
HBD
86.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL5136
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 740.0 nM 6.13 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