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Compound Detail

CHEMBL451824

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N#C/C(=C\c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451824
Phase Preclinical
Structure Type MOL
InChI Key MRHNLTXTEQMWHL-NTEUORMPSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
3.47
ALogP
5
HBA
0
HBD
84.8
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 C16H10N4O2
MW 290.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.48

Activity Summary

IC50 12 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DAN-G
CHEMBL614033
 IC50 5.65 5.65 2260.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.64 5.4967 2300.0 3
MCF7
CHEMBL387
 IC50 5.58 5.58 2610.0 1
A-427
CHEMBL614515
 IC50 5.54 5.54 2860.0 1
KYSE-510
CHEMBL613868
 IC50 5.51 5.51 3090.0 1
YAPC
CHEMBL612815
 IC50 5.47 5.47 3390.0 1
5637
CHEMBL612565
 IC50 5.4 5.4 4010.0 1
RT-4
CHEMBL614884
 IC50 5.4 5.4 4020.0 1
RT-112
CHEMBL614145
 IC50 5.38 5.38 4160.0 1
SISO
CHEMBL613527
 IC50 5.18 5.18 6570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DAN-G IC50 = 2260.0 nM 5.65 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 2610.0 nM 5.58 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 2860.0 nM 5.54 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 3090.0 nM 5.51 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 3390.0 nM 5.47 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 3480.0 nM 5.46 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 4020.0 nM 5.4 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 4010.0 nM 5.4 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 4060.0 nM 5.39 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 4160.0 nM 5.38 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 6570.0 nM 5.18 Cytotoxicity against human SISO 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 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