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Compound Detail

CHEMBL503790

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N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503790
Phase Preclinical
Structure Type MOL
InChI Key ZYTRJXROMQJXNJ-VQHVLOKHSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

281.2
MW (Da)
3.39
ALogP
6
HBA
0
HBD
106.1
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 C14H7N3O4
MW 281.23
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.76

Activity Summary

IC50 14 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-427
CHEMBL614515
 IC50 5.95 5.95 1130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.7333 1330.0 3
RT-112
CHEMBL614145
 IC50 5.85 5.85 1410.0 1
5637
CHEMBL612565
 IC50 5.78 5.78 1650.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2870.0 1
YAPC
CHEMBL612815
 IC50 5.54 5.54 2860.0 1
SISO
CHEMBL613527
 IC50 5.54 5.54 2860.0 1
DAN-G
CHEMBL614033
 IC50 5.52 5.52 3000.0 1
RT-4
CHEMBL614884
 IC50 5.4 5.4 3980.0 1
KYSE-510
CHEMBL613868
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-427 IC50 = 1130.0 nM 5.95 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 1330.0 nM 5.88 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 1410.0 nM 5.85 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 1650.0 nM 5.78 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 1680.0 nM 5.78 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 2910.0 nM 5.54 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 2860.0 nM 5.54 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 2860.0 nM 5.54 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 2870.0 nM 5.54 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 3000.0 nM 5.52 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 3980.0 nM 5.4 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 7000.0 nM 5.16 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