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Compound Detail

CHEMBL3344195

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Clc1ccc(COc2ccc(CNCc3ccncc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344195
Phase Preclinical
Structure Type MOL
InChI Key BWZOAUPGLKFBLX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
4.60
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.68
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 C20H19ClN2O
MW 338.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 5.4
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-acetyltransferase Eis
CHEMBL3879870
 IC50 5.7 5.7 2000.0 1
HeLa
CHEMBL399
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-acetyltransferase Eis IC50 = 2000.0 nM 5.7 Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia ... 36037791
HeLa EC50 = 4000.0 nM 5.4 Antiproliferative activity against human HeLa cells assessed as growth inhibitio... 25304894

Literature References

PubMed DOI Target Context # Activities
36037791 10.1016/j.ejmech.2022.114698 Mycobacterium tuberculosis 6
36037791 10.1016/j.ejmech.2022.114698 A549 2
36037791 10.1016/j.ejmech.2022.114698 HEK293 2
36037791 10.1016/j.ejmech.2022.114698 J774.1 2
36037791 10.1016/j.ejmech.2022.114698 Enterobacter cloacae 1
36037791 10.1016/j.ejmech.2022.114698 Staphylococcus aureus 1
36037791 10.1016/j.ejmech.2022.114698 Listeria monocytogenes 1
36037791 10.1016/j.ejmech.2022.114698 Bacillus anthracis 1
36037791 10.1016/j.ejmech.2022.114698 Salmonella enterica 1
36037791 10.1016/j.ejmech.2022.114698 Pseudomonas aeruginosa 1
36037791 10.1016/j.ejmech.2022.114698 Klebsiella pneumoniae 1
36037791 10.1016/j.ejmech.2022.114698 Escherichia coli 1
25304894 10.1016/j.bmcl.2014.09.015 HeLa 1
36037791 10.1016/j.ejmech.2022.114698 Acinetobacter baumannii 1
36037791 10.1016/j.ejmech.2022.114698 Mycobacterium tuberculosis variant bovis 1
36037791 10.1016/j.ejmech.2022.114698 Mycobacterium parascrofulaceum 1
36037791 10.1016/j.ejmech.2022.114698 Mycobacterium intracellulare 1
36037791 10.1016/j.ejmech.2022.114698 Mycobacterium avium 1
36037791 10.1016/j.ejmech.2022.114698 Mycobacteroides abscessus 1
36037791 10.1016/j.ejmech.2022.114698 Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine