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Compound Detail

CHEMBL390341

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C=CCNC(=S)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390341
Phase Preclinical
Structure Type MOL
InChI Key SUSOMGOBIIPPGI-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
0.90
ALogP
5
HBA
3
HBD
108.7
PSA (Ų)
0.33
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 C12H11N5O3S
MW 305.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.97

Activity Summary

IC50 4 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.5575 17000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 28183.83 nM 4.55 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 34300.0 nM 4.46 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 35481.34 nM 4.45 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9745-7 Unchecked 5
19397322 10.1021/jm800861c NON-PROTEIN TARGET 4
- 10.1007/s00044-011-9745-7 Lemna aequinoctialis 3
17561405 10.1016/j.bmc.2007.05.063 Mycobacterium tuberculosis 1
19397322 10.1021/jm800861c Unchecked 1
- 10.1007/s00044-011-9745-7 Nakaseomyces glabratus 1
- 10.1007/s00044-011-9745-7 Fusarium solani 1
- 10.1007/s00044-011-9745-7 Microsporum canis 1
- 10.1007/s00044-011-9745-7 Aspergillus flavus 1
- 10.1007/s00044-011-9745-7 Candida albicans 1
- 10.1007/s00044-011-9745-7 Artemia salina 1

Data from ChEMBL 36 via Core Engine