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Compound Detail

CHEMBL3331393

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COc1cccc(N(Cc2cn(CC#N)nn2)C2=CC(=O)c3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331393
Phase Preclinical
Structure Type MOL
InChI Key UQLXAVXWPCWROP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.78
ALogP
8
HBA
0
HBD
101.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5O3
MW 399.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.79 4.79 16300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 16300.0 nM 4.79 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