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Compound Detail

CHEMBL157396

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COc1ccc2c(c1)c(CCC(=O)Nc1ccncc1)cn2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157396
Phase Preclinical
Structure Type MOL
InChI Key YHTXUYWUQPJUKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.66
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.50
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 C24H23N3O2
MW 385.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 3900.0 nM 5.41 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