Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL440896

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440896
Phase Preclinical
Structure Type MOL
InChI Key DBRVASJJQYDOPP-VQHVLOKHSA-N
17
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.60
ALogP
5
HBA
1
HBD
95.6
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 C14H8N4O2S
MW 296.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.24

Activity Summary

IC50 26 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-520 cell line
CHEMBL612701
 IC50 6.96 6.96 110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.7633 130.0 3
5637
CHEMBL612565
 IC50 6.82 6.77 150.0 2
A-427
CHEMBL614515
 IC50 6.82 6.82 150.0 1
MCF7
CHEMBL387
 IC50 6.8 6.69 160.0 2
YAPC
CHEMBL612815
 IC50 6.8 6.74 160.0 2
KYSE-70 cell line
CHEMBL614012
 IC50 6.8 6.8 160.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 6.8 6.8 160.0 1
RT-4
CHEMBL614884
 IC50 6.57 6.425 270.0 2
SISO
CHEMBL613527
 IC50 6.51 6.415 310.0 2
DAN-G
CHEMBL614033
 IC50 6.5 6.36 320.0 2
KYSE-150 cell line
CHEMBL613998
 IC50 6.48 6.48 330.0 1
RT-112
CHEMBL614145
 IC50 6.44 6.4 360.0 2
TERT-RPE1
CHEMBL615013
 IC50 6.41 6.41 390.0 1
KYSE-510
CHEMBL613868
 IC50 6.4 6.4 400.0 1
Staphylococcus epidermidis
CHEMBL353
 IC50 5.5 5.5 3200.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-520 cell line IC50 = 110.0 nM 6.96 Growth inhibition against human KYSE-520 cell lines 15189040
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 150.0 nM 6.82 Growth inhibition against human 5637 cell lines 15189040
A-427 IC50 = 150.0 nM 6.82 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
KYSE-70 cell line IC50 = 160.0 nM 6.8 Growth inhibition against human KYSE-70 cell lines 15189040
YAPC IC50 = 160.0 nM 6.8 Compound was tested for growth inhibition against human YAPC cell lines 15189040
MCF7 IC50 = 160.0 nM 6.8 Growth inhibition against human MCF-7 cell lines 15189040
LCLC-103H cell line IC50 = 160.0 nM 6.8 Growth inhibition against human LCLC-103H cell lines 15189040
5637 IC50 = 190.0 nM 6.72 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 210.0 nM 6.68 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 260.0 nM 6.58 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 270.0 nM 6.57 Growth inhibition against human RT-4 cell lines 15189040
SISO IC50 = 310.0 nM 6.51 Growth inhibition against human SISO cell lines 15189040
DAN-G IC50 = 320.0 nM 6.5 Growth inhibition against human DAN-G cell lines 15189040
KYSE-150 cell line IC50 = 330.0 nM 6.48 Growth inhibition against human KYSE-150 cell lines 15189040
RT-112 IC50 = 360.0 nM 6.44 Growth inhibition against human RT-112 cell lines 15189040
TERT-RPE1 IC50 = 390.0 nM 6.41 Compound was tested for growth inhibition against human h-TERTRPE1 cell lines 15189040
KYSE-510 IC50 = 400.0 nM 6.4 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 HL-60 6
18187237 10.1016/j.ejmech.2007.11.017 NON-PROTEIN TARGET 3
15189040 10.1021/jm0311036 LCLC-103H cell line 2
15189040 10.1021/jm0311036 SISO 2
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus epidermidis 1
18187237 10.1016/j.ejmech.2007.11.017 YAPC 1
18187237 10.1016/j.ejmech.2007.11.017 KYSE-510 1
18187237 10.1016/j.ejmech.2007.11.017 5637 1
18187237 10.1016/j.ejmech.2007.11.017 RT-112 1
18187237 10.1016/j.ejmech.2007.11.017 RT-4 1
15189040 10.1021/jm0311036 TERT-RPE1 1
15189040 10.1021/jm0311036 DAN-G 1
15189040 10.1021/jm0311036 MCF7 1
15189040 10.1021/jm0311036 YAPC 1
15189040 10.1021/jm0311036 KYSE-520 cell line 1
15189040 10.1021/jm0311036 KYSE-150 cell line 1
15189040 10.1021/jm0311036 KYSE-70 cell line 1
15189040 10.1021/jm0311036 5637 1
15189040 10.1021/jm0311036 RT-112 1
15189040 10.1021/jm0311036 RT-4 1

Data from ChEMBL 36 via Core Engine