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Compound Detail

CHEMBL509447

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N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2cccnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509447
Phase Preclinical
Structure Type MOL
InChI Key ITWJMWPXBPTFGL-SOFGYWHQSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

281.2
MW (Da)
2.52
ALogP
6
HBA
1
HBD
121.6
PSA (Ų)
0.45
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 C13H7N5O3
MW 281.23
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.91

Activity Summary

IC50 12 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 6.0233 410.0 3
SISO
CHEMBL613527
 IC50 6.14 6.14 720.0 1
A-427
CHEMBL614515
 IC50 6.12 6.12 750.0 1
YAPC
CHEMBL612815
 IC50 5.99 5.99 1020.0 1
5637
CHEMBL612565
 IC50 5.97 5.97 1080.0 1
RT-112
CHEMBL614145
 IC50 5.96 5.96 1110.0 1
MCF7
CHEMBL387
 IC50 5.86 5.86 1390.0 1
RT-4
CHEMBL614884
 IC50 5.75 5.75 1760.0 1
DAN-G
CHEMBL614033
 IC50 5.74 5.74 1810.0 1
KYSE-510
CHEMBL613868
 IC50 5.26 5.26 5460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 410.0 nM 6.39 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 720.0 nM 6.14 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 750.0 nM 6.12 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 1020.0 nM 5.99 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 1080.0 nM 5.97 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 1110.0 nM 5.96 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 1330.0 nM 5.88 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 1390.0 nM 5.86 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 1580.0 nM 5.8 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 1760.0 nM 5.75 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 1810.0 nM 5.74 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 5460.0 nM 5.26 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

Data from ChEMBL 36 via Core Engine