Detailed information for compound 1779714

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.945 | Formula: C16H19ClN6OS2
  • H donors: 1 H acceptors: 3 LogP: 1.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)C(=O)N)SCc1nnn(c1)Cc1ccc(cc1)Cl
  • InChi: 1S/C16H19ClN6OS2/c17-13-3-1-12(2-4-13)9-23-10-14(19-20-23)11-26-16(25)22-7-5-21(6-8-22)15(18)24/h1-4,10H,5-9,11H2,(H2,18,24)
  • InChiKey: WKSNUVHVVMLMDY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 1 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0025 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.006 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0036 0.3026 0.5
Brugia malayi Cation transporter family protein 0.0025 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0059 0.9713 0.9706
Brugia malayi excitatory GABA receptor EXP-1A 0.0025 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0025 0 0.5
Brugia malayi Cation transporter family protein 0.0025 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0036 0.3026 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.006 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0059 0.9713 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0059 0.9713 0.9706
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0025 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0025 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0059 0.9713 0.9706
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.9713 0.9713
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0025 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Onchocerca volvulus 0.006 1 1
Giardia lamblia Hypothetical protein 0.0036 0.3026 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0.3026 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 1 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0025 0 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0025 0 0.5
Giardia lamblia Hypothetical protein 0.0036 0.3026 0.5
Brugia malayi Cation transporter family protein 0.0025 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0025 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.006 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.2738 0.2738

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 128 uM Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay ChEMBL. 23644193

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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