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Compound Detail

CHEMBL4788932

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Cc1ccc(NC(=S)N/N=C/c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788932
Phase Preclinical
Structure Type MOL
InChI Key SUMXLQKGNVWFFU-MHWRWJLKSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
2.71
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.51
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 C14H14N4S
MW 270.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.46

Activity Summary

IC50 16 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.32 7.32 47.9 2
Unchecked
CHEMBL612545
 IC50 7.2 7.195 63.1 2
MES-SA/Dx5
CHEMBL613827
 IC50 7.14 6.655 72.4 4
MES-SA
CHEMBL614343
 IC50 6.44 6.265 363.1 4
KB 3-1
CHEMBL614590
 IC50 6.14 6.135 724.4 2
KB-V1
CHEMBL4296451
 IC50 6.05 6.045 891.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 47.86 nM 7.32 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 48.0 nM 7.32 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
Unchecked IC50 = 63.1 nM 7.2 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 64.0 nM 7.19 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 72.44 nM 7.14 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 76.0 nM 7.12 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA IC50 = 363.08 nM 6.44 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 396.0 nM 6.4 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA/Dx5 IC50 = 562.34 nM 6.25 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
KB 3-1 IC50 = 724.44 nM 6.14 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 740.0 nM 6.13 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 758.58 nM 6.12 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA/Dx5 IC50 = 770.0 nM 6.11 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 790.0 nM 6.1 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
KB-V1 IC50 = 891.25 nM 6.05 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 920.0 nM 6.04 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 5
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