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Compound Detail

CHEMBL4794774

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O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794774
Phase Preclinical
Structure Type MOL
InChI Key ITCJEWZMHCQHQA-OQLLNIDSSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
2.31
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N5O2S
MW 301.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.58

Activity Summary

IC50 16 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.21 6.19 616.6 2
KB 3-1
CHEMBL614590
 IC50 5.99 5.985 1023.3 2
Unchecked
CHEMBL612545
 IC50 5.87 5.865 1349.0 2
KB-V1
CHEMBL4296451
 IC50 5.75 5.725 1778.3 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.75 5.6525 1778.3 4
MES-SA
CHEMBL614343
 IC50 5.59 5.5725 2570.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 616.6 nM 6.21 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 670.0 nM 6.17 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
KB 3-1 IC50 = 1023.29 nM 5.99 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 1050.0 nM 5.98 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
Unchecked IC50 = 1348.96 nM 5.87 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 1370.0 nM 5.86 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 1778.28 nM 5.75 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
KB-V1 IC50 = 1778.28 nM 5.75 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 1830.0 nM 5.74 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
KB-V1 IC50 = 1990.0 nM 5.7 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 2570.4 nM 5.59 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 2700.0 nM 5.57 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 2691.53 nM 5.57 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 2740.0 nM 5.56 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA/Dx5 IC50 = 2754.23 nM 5.56 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 2740.0 nM 5.56 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 4
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 4
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 2

Data from ChEMBL 36 via Core Engine