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Compound Detail

CHEMBL4789302

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CCc1ccc(/C=N/NC(=S)Nc2ccc([N+](=O)[O-])cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789302
Phase Preclinical
Structure Type MOL
InChI Key ZDYNWEMKZKVBMC-LICLKQGHSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.87
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5O2S
MW 329.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.21

Activity Summary

IC50 10 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 5.1 5.05 8020.0 3
KB 3-1
CHEMBL614590
 IC50 5.1 5.095 7943.3 2
KB-V1
CHEMBL4296451
 IC50 5.05 5.05 8912.5 2
MES-SA
CHEMBL614343
 IC50 4.98 4.97 10470.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 8020.0 nM 5.1 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
KB 3-1 IC50 = 7943.28 nM 5.1 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA/Dx5 IC50 = 8128.31 nM 5.09 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
KB 3-1 IC50 = 8030.0 nM 5.09 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 8912.51 nM 5.05 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 8930.0 nM 5.05 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 10470.0 nM 4.98 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 10715.19 nM 4.97 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 10880.0 nM 4.96 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA/Dx5 IC50 = 11050.0 nM 4.96 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 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 3
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2

Data from ChEMBL 36 via Core Engine