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Compound Detail

CHEMBL3325577

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O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325577
Phase Preclinical
Structure Type MOL
InChI Key NOFFSRRCQHABEJ-OVCLIPMQSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.36
ALogP
7
HBA
2
HBD
100.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N4O3S
MW 314.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.27

Activity Summary

IC50 7 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.78 5.325 1650.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.73 5.715 1862.1 2
MES-SA
CHEMBL614343
 IC50 5.42 5.405 3801.9 2
MDA-MB-435
CHEMBL614697
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1650.0 nM 5.78 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 25147145
MES-SA/Dx5 IC50 = 1862.09 nM 5.73 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 1990.0 nM 5.7 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 3801.89 nM 5.42 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 4070.0 nM 5.39 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
NON-PROTEIN TARGET IC50 = 13520.0 nM 4.87 Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay 25147145
MDA-MB-435 IC50 = 14000.0 nM 4.85 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 25147145

Literature References

PubMed DOI Target Context # Activities
25147145 10.1016/j.ejmech.2014.08.039 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
25147145 10.1016/j.ejmech.2014.08.039 MDA-MB-435 1
25147145 10.1016/j.ejmech.2014.08.039 ADMET 1
25147145 10.1016/j.ejmech.2014.08.039 MRC5 1

Data from ChEMBL 36 via Core Engine