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Compound Detail

CHEMBL3331400

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CCOC(=O)Cn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2cccc(OC)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331400
Phase Preclinical
Structure Type MOL
InChI Key UMJGLIACYZVIQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.82
ALogP
9
HBA
0
HBD
103.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O5
MW 446.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.73 4.73 18570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 18570.0 nM 4.73 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