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Compound Detail

CHEMBL3331415

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Cc1ccc(N(Cc2cn(CC(=O)c3ccccc3)nn2)C2=CC(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331415
Phase Preclinical
Structure Type MOL
InChI Key SEZOOUBLAKFVET-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 -0.72

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 14000.0 nM 4.85 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