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Compound Detail

CHEMBL155737

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CC(C)c1ccc2c(c1)c(CCC(=O)Nc1ccncc1)cn2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155737
Phase Preclinical
Structure Type MOL
InChI Key AUQFONOSQHAEDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
5.78
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O
MW 397.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 6000.0 nM 5.22 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