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Compound Detail

CHEMBL156149

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CC(C)c1ccc2[nH]cc(CCC(=O)Nc3ccncc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156149
Phase Preclinical
Structure Type MOL
InChI Key XJBVRPWPXFEZCF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.26
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.74
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 C19H21N3O
MW 307.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.51 5.51 3120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 3120.0 nM 5.51 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