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Compound Detail

CHEMBL1631726

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C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631726
Phase Preclinical
Structure Type MOL
InChI Key ZKSCCNZKLCCYNG-LDADJPATSA-N
7
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.10
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4S
MW 284.39
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.17

Activity Summary

IC50 18 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 8.77 8.16 1.7 4
MES-SA
CHEMBL614343
 IC50 7.8 7.535 16.0 4
A2780
CHEMBL614004
 IC50 7.79 7.78 16.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 7.6 17.0 2
Unchecked
CHEMBL612545
 IC50 7.69 7.685 20.4 2
KB-V1
CHEMBL4296451
 IC50 7.48 7.46 33.1 2
KB 3-1
CHEMBL614590
 IC50 7.43 7.41 37.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 1.698 nM 8.77 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 1.8 nM 8.74 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA IC50 = 16.0 nM 7.8 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
A2780 IC50 = 16.22 nM 7.79 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Cytotoxicity against rat RT2 cells expressing wild type p53 after 48 hrs by MTT ... 20884094
MES-SA IC50 = 16.98 nM 7.77 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
A2780 IC50 = 17.0 nM 7.77 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
Unchecked IC50 = 20.42 nM 7.69 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 21.0 nM 7.68 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
MES-SA/Dx5 IC50 = 25.7 nM 7.59 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 29.0 nM 7.54 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
KB-V1 IC50 = 33.11 nM 7.48 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 36.0 nM 7.44 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
NON-PROTEIN TARGET IC50 = 37.0 nM 7.43 Cytotoxicity against human T98 cells expressing p53 mutant after 48 hrs by MTT a... 20884094
KB 3-1 IC50 = 37.15 nM 7.43 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 40.4 nM 7.39 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 41.69 nM 7.38 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 65.0 nM 7.19 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 5
376848 10.1021/jm00193a020 Plasmodium berghei 4
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 4
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 4
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 3
20884094 10.1016/j.ejmech.2010.09.021 NON-PROTEIN TARGET 2
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
20884094 10.1016/j.ejmech.2010.09.021 ADMET 1
27161177 10.1016/j.ejmech.2016.03.078 HFF 1

Data from ChEMBL 36 via Core Engine