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Compound Detail

CHEMBL158609

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O=C(CCc1cn(Cc2ccc(F)cc2)c2ccccc12)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158609
Phase Preclinical
Structure Type MOL
InChI Key GTQZRHGFRCKOFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.80
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN3O
MW 373.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 220.0 nM 6.66 Inhibition of histamine release in rat mast cells 10052971

Literature References

PubMed DOI Target Context # Activities
10052971 10.1021/jm981079+ Mus musculus 2
10052971 10.1021/jm981079+ Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine