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Compound Detail

CHEMBL4747797

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Cc1ccc(NC(=S)N/N=C/c2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747797
Phase Preclinical
Structure Type MOL
InChI Key OVHMKBPLRDYIKQ-MHWRWJLKSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.02
ALogP
3
HBA
3
HBD
56.6
PSA (Ų)
0.46
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 C15H15N3OS
MW 285.37
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.81

Activity Summary

IC50 12 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA
CHEMBL614343
 IC50 5.84 5.62 1440.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.73 5.5 1870.0 2
KB 3-1
CHEMBL614590
 IC50 5.48 5.475 3311.3 2
KB-V1
CHEMBL4296451
 IC50 5.46 5.445 3467.4 2
A2780
CHEMBL614004
 IC50 5.3 5.295 5011.9 2
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA IC50 = 1440.0 nM 5.84 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA/Dx5 IC50 = 1870.0 nM 5.73 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
KB 3-1 IC50 = 3311.31 nM 5.48 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 3360.0 nM 5.47 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 3467.37 nM 5.46 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 3690.0 nM 5.43 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 3970.0 nM 5.4 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
A2780 IC50 = 5011.87 nM 5.3 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 5150.0 nM 5.29 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 5360.0 nM 5.27 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
Unchecked IC50 = 6025.6 nM 5.22 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 6010.0 nM 5.22 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 2
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 2
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
27161177 10.1016/j.ejmech.2016.03.078 HFF 1

Data from ChEMBL 36 via Core Engine