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Compound Detail

CHEMBL4785334

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COc1ccc(NC(=S)N/N=C/c2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785334
Phase Preclinical
Structure Type MOL
InChI Key HSSXHRDCSUFGJQ-MHWRWJLKSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.72
ALogP
4
HBA
3
HBD
65.9
PSA (Ų)
0.46
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 C15H15N3O2S
MW 301.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.61

Activity Summary

IC50 14 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 5.73 5.55 1850.0 3
MES-SA
CHEMBL614343
 IC50 5.57 5.4667 2670.0 3
KB-V1
CHEMBL4296451
 IC50 5.31 5.305 4870.0 2
KB 3-1
CHEMBL614590
 IC50 5.3 5.3 5011.9 2
A2780
CHEMBL614004
 IC50 5.27 5.265 5370.3 2
Unchecked
CHEMBL612545
 IC50 5.16 5.16 6918.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 1850.0 nM 5.73 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 2670.0 nM 5.57 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA/Dx5 IC50 = 3467.37 nM 5.46 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 3500.0 nM 5.46 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA IC50 = 3801.89 nM 5.42 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 3910.0 nM 5.41 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 4870.0 nM 5.31 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB 3-1 IC50 = 5011.87 nM 5.3 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 5020.0 nM 5.3 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB-V1 IC50 = 5011.87 nM 5.3 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 5370.32 nM 5.27 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 5470.0 nM 5.26 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
Unchecked IC50 = 6918.31 nM 5.16 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 6950.0 nM 5.16 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 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
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