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Compound Detail

CHEMBL486866

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Cc1cc2nc(/C(C#N)=C/c3ccc([N+](=O)[O-])s3)[nH]c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486866
Phase Preclinical
Structure Type MOL
InChI Key VEJMIJMHLHRAOI-YRNVUSSQSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.21
ALogP
5
HBA
1
HBD
95.6
PSA (Ų)
0.44
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 C16H12N4O2S
MW 324.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.14

Activity Summary

IC50 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-427
CHEMBL614515
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.3467 30.0 3
YAPC
CHEMBL612815
 IC50 7.4 7.4 40.0 1
5637
CHEMBL612565
 IC50 7.3 7.3 50.0 1
SISO
CHEMBL613527
 IC50 7.0 7.0 100.0 1
KYSE-510
CHEMBL613868
 IC50 6.92 6.92 120.0 1
RT-112
CHEMBL614145
 IC50 6.92 6.92 120.0 1
MCF7
CHEMBL387
 IC50 6.89 6.89 130.0 1
RT-4
CHEMBL614884
 IC50 6.85 6.85 140.0 1
DAN-G
CHEMBL614033
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-427 IC50 = 20.0 nM 7.7 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 40.0 nM 7.4 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 50.0 nM 7.3 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 100.0 nM 7.0 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 120.0 nM 6.92 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 120.0 nM 6.92 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 130.0 nM 6.89 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 140.0 nM 6.85 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 200.0 nM 6.7 Cytotoxicity against human DAN-G 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