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Compound Detail

CHEMBL507487

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N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507487
Phase Preclinical
Structure Type MOL
InChI Key UVFNWMFLGLHUDC-VQHVLOKHSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.86
ALogP
6
HBA
0
HBD
93.0
PSA (Ų)
0.42
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 C14H7N3O3S
MW 297.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.09

Activity Summary

IC50 14 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
YAPC
CHEMBL612815
 IC50 5.77 5.77 1700.0 1
A-427
CHEMBL614515
 IC50 5.63 5.63 2330.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.56 5.2533 2760.0 3
5637
CHEMBL612565
 IC50 5.41 5.41 3910.0 1
RT-112
CHEMBL614145
 IC50 5.41 5.41 3880.0 1
MCF7
CHEMBL387
 IC50 5.25 5.25 5690.0 1
RT-4
CHEMBL614884
 IC50 5.18 5.18 6570.0 1
DAN-G
CHEMBL614033
 IC50 4.9 4.9 12620.0 1
SISO
CHEMBL613527
 IC50 4.85 4.85 14120.0 1
KYSE-510
CHEMBL613868
 IC50 4.64 4.64 22630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
YAPC IC50 = 1700.0 nM 5.77 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 2330.0 nM 5.63 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 2760.0 nM 5.56 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 3880.0 nM 5.41 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 3910.0 nM 5.41 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 5300.0 nM 5.28 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 5690.0 nM 5.25 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 6570.0 nM 5.18 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 12060.0 nM 4.92 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 12620.0 nM 4.9 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 14120.0 nM 4.85 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 22630.0 nM 4.64 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237

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 No relevant target 1
18187237 10.1016/j.ejmech.2007.11.017 RT-4 1
18187237 10.1016/j.ejmech.2007.11.017 RT-112 1
18187237 10.1016/j.ejmech.2007.11.017 5637 1
18187237 10.1016/j.ejmech.2007.11.017 KYSE-510 1
18187237 10.1016/j.ejmech.2007.11.017 YAPC 1
18187237 10.1016/j.ejmech.2007.11.017 DAN-G 1
18187237 10.1016/j.ejmech.2007.11.017 SISO 1
18187237 10.1016/j.ejmech.2007.11.017 MCF7 1
18187237 10.1016/j.ejmech.2007.11.017 A-427 1
18187237 10.1016/j.ejmech.2007.11.017 Enterococcus hirae 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus aureus 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus epidermidis 1

Data from ChEMBL 36 via Core Engine