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Compound Detail

CHEMBL4763189

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C/C(=N\Nc1nc2ccccc2s1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763189
Phase Preclinical
Structure Type MOL
InChI Key FCOKIXXAAMPRTG-LICLKQGHSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.84
ALogP
5
HBA
2
HBD
57.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3OS
MW 283.36
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.75

Activity Summary

IC50 15 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 5.28 5.13 5248.1 4
A2780
CHEMBL614004
 IC50 5.08 5.07 8317.6 2
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9772.4 1
KB-V1
CHEMBL4296451
 IC50 4.94 4.93 11481.5 2
MES-SA
CHEMBL614343
 IC50 4.91 4.7875 12302.7 4
KB 3-1
CHEMBL614590
 IC50 4.86 4.85 13803.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 5248.07 nM 5.28 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 5520.0 nM 5.26 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
A2780 IC50 = 8317.64 nM 5.08 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 8740.0 nM 5.06 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 8912.51 nM 5.05 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
Unchecked IC50 = 9772.37 nM 5.01 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
KB-V1 IC50 = 11481.54 nM 4.94 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 11640.0 nM 4.93 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
KB-V1 IC50 = 12070.0 nM 4.92 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 12302.69 nM 4.91 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 12510.0 nM 4.9 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 13803.84 nM 4.86 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 14290.0 nM 4.84 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 21379.62 nM 4.67 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 21610.0 nM 4.67 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 6
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 4
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 3
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 HFF 1

Data from ChEMBL 36 via Core Engine