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Compound Detail

CHEMBL222382

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NC(=O)c1cnc(Cl)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222382
Phase Preclinical
Structure Type MOL
InChI Key GFEFMHWOSWUJSO-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

157.6
MW (Da)
0.23
ALogP
3
HBA
1
HBD
68.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H4ClN3O
MW 157.56
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 4.82
Ki 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15100.0 1
NAD-dependent protein deacylase sirtuin-6
CHEMBL2163182
 IC50 4.48 4.48 33200.0 3
Unchecked
CHEMBL612545
 Ki 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15100.0 nM 4.82 Inhibition of Mycobacterium tuberculosis fatty acid synthase 1 expressed in Myco... 17485499
NAD-dependent protein deacylase sirtuin-6 IC50 = 33200.0 nM 4.48 Inhibition of His-tagged human SIRT6 expressed in Escherichia coli BL21(DE3) usi... 32631504
NAD-dependent protein deacylase sirtuin-6 IC50 = 33200.0 nM 4.48 Inhibition of SIRT6 (unknown origin) 34213345
NAD-dependent protein deacylase sirtuin-6 IC50 = 33200.0 nM 4.48 Inhibition of human SIRT6 using labeled peptide Acp53 (Ac-Arg-His-Lys-Lys (Ac)-A... 34213345
Unchecked Ki = 55000.0 nM 4.26 Inhibition of Mycobacterium tuberculosis fatty acid synthase 1 expressed in Myco... 17485499

Literature References

PubMed DOI Target Context # Activities
20876380 10.1128/aac.00529-10 Mycolicibacterium smegmatis 17
20876380 10.1128/aac.00529-10 Nicotinamidase/pyrazinamidase 13
17485499 10.1128/aac.01458-06 Unchecked 5
24388809 10.1016/j.bmcl.2013.12.054 Staphylococcus epidermidis 3
24388809 10.1016/j.bmcl.2013.12.054 Mycobacterium avium 3
20876380 10.1128/aac.00529-10 Unchecked 2
20876380 10.1128/aac.00529-10 PYRAZINAMIDASE/NICOTINAMIDAS PNCA (PZase) 2
20876380 10.1128/aac.00529-10 Mycobacterium tuberculosis variant bovis BCG 2
23659859 10.1016/j.bmcl.2013.04.021 Mycolicibacterium fortuitum 2
23659859 10.1016/j.bmcl.2013.04.021 Mycobacterium tuberculosis variant bovis 2
23659859 10.1016/j.bmcl.2013.04.021 Mycobacterium tuberculosis 2
20876380 10.1128/aac.00529-10 Mycobacterium tuberculosis 2
34213345 10.1021/acs.jmedchem.1c00601 NAD-dependent protein deacylase sirtuin-6 2
24388809 10.1016/j.bmcl.2013.12.054 Mycobacterium kansasii 2
24388809 10.1016/j.bmcl.2013.12.054 Mycobacterium tuberculosis 2
24388809 10.1016/j.bmcl.2013.12.054 Klebsiella pneumoniae 2
24388809 10.1016/j.bmcl.2013.12.054 Trichophyton mentagrophytes 2
23659859 10.1016/j.bmcl.2013.04.021 Mycobacterium kansasii 1
24388809 10.1016/j.bmcl.2013.12.054 Mycolicibacterium fortuitum 1
24388809 10.1016/j.bmcl.2013.12.054 Unchecked 1

Data from ChEMBL 36 via Core Engine