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Compound Detail

CHEMBL510628

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N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510628
Phase Preclinical
Structure Type MOL
InChI Key CNCAYVJOGWWUPY-VQHVLOKHSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.33
ALogP
6
HBA
0
HBD
79.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7N3O2S2
MW 313.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.57

Activity Summary

IC50 15 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-427
CHEMBL614515
 IC50 6.42 6.42 380.0 1
YAPC
CHEMBL612815
 IC50 6.38 6.38 420.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 6.23 460.0 3
5637
CHEMBL612565
 IC50 6.21 6.21 620.0 1
SISO
CHEMBL613527
 IC50 6.19 6.19 640.0 1
DAN-G
CHEMBL614033
 IC50 6.14 6.14 720.0 1
RT-112
CHEMBL614145
 IC50 6.12 6.12 750.0 1
MCF7
CHEMBL387
 IC50 6.08 6.08 830.0 1
RT-4
CHEMBL614884
 IC50 6.04 6.04 920.0 1
KYSE-510
CHEMBL613868
 IC50 6.03 6.03 930.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.92 4.92 12000.0 1
Staphylococcus epidermidis
CHEMBL353
 IC50 4.92 4.92 12000.0 1
Probable L-lysine-epsilon aminotransferase
CHEMBL2259247
 IC50 4.26 4.26 54760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-427 IC50 = 380.0 nM 6.42 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 420.0 nM 6.38 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 510.0 nM 6.29 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 620.0 nM 6.21 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 640.0 nM 6.19 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 720.0 nM 6.14 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 750.0 nM 6.12 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 830.0 nM 6.08 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 880.0 nM 6.06 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 920.0 nM 6.04 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 930.0 nM 6.03 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
Staphylococcus aureus IC50 = 12000.0 nM 4.92 Antibacterial activity against Staphylococcus aureus NCTC 4163 after 24 hrs 18187237
Staphylococcus epidermidis IC50 = 12000.0 nM 4.92 Antibacterial activity against Staphylococcus epidermis NCTC 14990 after 24 hrs 18187237
Probable L-lysine-epsilon aminotransferase IC50 = 54760.0 nM 4.26 Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spec... 28389113

Literature References

PubMed DOI Target Context # Activities
18187237 10.1016/j.ejmech.2007.11.017 NON-PROTEIN TARGET 3
18187237 10.1016/j.ejmech.2007.11.017 SISO 1
28389113 10.1016/j.bmc.2017.03.053 RAW264.7 1
28389113 10.1016/j.bmc.2017.03.053 Mycobacterium tuberculosis 1
28389113 10.1016/j.bmc.2017.03.053 Probable L-lysine-epsilon aminotransferase 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus epidermidis 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus aureus 1
18187237 10.1016/j.ejmech.2007.11.017 Enterococcus hirae 1
18187237 10.1016/j.ejmech.2007.11.017 A-427 1
18187237 10.1016/j.ejmech.2007.11.017 MCF7 1
18187237 10.1016/j.ejmech.2007.11.017 No relevant target 1
18187237 10.1016/j.ejmech.2007.11.017 DAN-G 1
18187237 10.1016/j.ejmech.2007.11.017 YAPC 1
18187237 10.1016/j.ejmech.2007.11.017 KYSE-510 1
18187237 10.1016/j.ejmech.2007.11.017 5637 1
18187237 10.1016/j.ejmech.2007.11.017 RT-112 1
18187237 10.1016/j.ejmech.2007.11.017 RT-4 1

Data from ChEMBL 36 via Core Engine