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Compound Detail

CHEMBL3331416

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Cc1ccccc1N(Cc1cn(CC(=O)c2ccccc2)nn1)C1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331416
Phase Preclinical
Structure Type MOL
InChI Key JREGRUTUPKHGRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.44
ALogP
7
HBA
0
HBD
85.2
PSA (Ų)
0.38
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 C28H22N4O3
MW 462.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.72 4.72 19110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 19110.0 nM 4.72 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... 25129868

Literature References

PubMed DOI Target Context # Activities
25129868 10.1016/j.ejmech.2014.08.009 Mycobacterium tuberculosis 3

Data from ChEMBL 36 via Core Engine