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Compound Detail

CHEMBL1631725

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C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631725
Phase Preclinical
Structure Type MOL
InChI Key ANJKHGQGRYJRCY-LDADJPATSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
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 -2.34

Activity Summary

IC50 6 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.62 7.46 24.0 2
MES-SA
CHEMBL614343
 IC50 7.5 7.5 31.6 2
MES-SA/Dx5
CHEMBL613827
 IC50 7.21 7.205 61.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 24.0 nM 7.62 Cytotoxicity against rat RT2 cells expressing wild type p53 after 48 hrs by MTT ... 20884094
MES-SA IC50 = 31.62 nM 7.5 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 32.0 nM 7.5 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human T98 cells expressing p53 mutant after 48 hrs by MTT a... 20884094
MES-SA/Dx5 IC50 = 61.66 nM 7.21 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 63.0 nM 7.2 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177

Literature References

PubMed DOI Target Context # Activities
376848 10.1021/jm00193a020 Plasmodium berghei 5
20884094 10.1016/j.ejmech.2010.09.021 NON-PROTEIN TARGET 2
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 2
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 2
20884094 10.1016/j.ejmech.2010.09.021 ADMET 1

Data from ChEMBL 36 via Core Engine