Detailed information for compound 106192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.797 | Formula: C14H13ClN4O2S
  • H donors: 3 H acceptors: 3 LogP: 2.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccc(cn1)S(=O)(=O)Nc1cccc2c1[nH]cc2Cl
  • InChi: 1S/C14H13ClN4O2S/c1-16-13-6-5-9(7-17-13)22(20,21)19-12-4-2-3-10-11(15)8-18-14(10)12/h2-8,18-19H,1H3,(H,16,17)
  • InChiKey: GOLIMIWWUHVUHZ-UHFFFAOYSA-N  

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
Loa Loa (eye worm) trypsin family protein 0.0301 0.0376 0.0407
Brugia malayi Muscle positioning protein 4 0.0428 0.1284 0.1025
Onchocerca volvulus 0.0336 0.0625 0.028
Onchocerca volvulus 0.0336 0.0625 0.028
Brugia malayi Protein kinase domain containing protein 0.0595 0.2488 0.2385
Onchocerca volvulus 0.1532 0.9234 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0595 0.2488 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0347 0.0702 0.0338
Loa Loa (eye worm) hypothetical protein 0.0301 0.0376 0.0407
Loa Loa (eye worm) prolyl oligopeptidase 0.0347 0.0702 0.076
Brugia malayi prolyl oligopeptidase family protein 0.0347 0.0702 0.0368
Brugia malayi Trypsin family protein 0.1532 0.9234 1
Leishmania major hypothetical protein, conserved 0.0595 0.2488 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0595 0.2488 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0595 0.2488 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1532 0.9234 0.9204
Onchocerca volvulus 0.0428 0.1284 0.1025
Loa Loa (eye worm) hypothetical protein 0.0336 0.0625 0.0676
Loa Loa (eye worm) hypothetical protein 0.1532 0.9234 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0595 0.2488 0.5
Toxoplasma gondii PAN domain-containing protein 0.1282 0.743 1
Onchocerca volvulus 0.0595 0.2488 0.2385
Loa Loa (eye worm) hypothetical protein 0.0301 0.0376 0.0407
Echinococcus multilocularis tissue type plasminogen activator 0.0595 0.2488 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0353 0.0747 0.0385
Schistosoma mansoni hypothetical protein 0.0595 0.2488 0.2195
Loa Loa (eye worm) TK/ROR protein kinase 0.0595 0.2488 0.2695
Loa Loa (eye worm) hypothetical protein 0.1532 0.9234 1
Onchocerca volvulus 0.1231 0.7065 0.7552
Brugia malayi SEA domain containing protein 0.0336 0.0625 0.028
Mycobacterium ulcerans hypothetical protein 0.0301 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.0301 0.0376 0.0407
Toxoplasma gondii PAN domain-containing protein 0.1282 0.743 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.0376 0.0407
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0347 0.0702 0.0368
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0347 0.0702 0.1541
Loa Loa (eye worm) hypothetical protein 0.0595 0.2488 0.2695
Brugia malayi Kringle domain containing protein 0.0595 0.2488 0.2385
Loa Loa (eye worm) hypothetical protein 0.0301 0.0376 0.0407
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0347 0.0702 0.1541
Schistosoma mansoni hypothetical protein 0.0336 0.0625 0.0258
Loa Loa (eye worm) hypothetical protein 0.0428 0.1284 0.1391
Onchocerca volvulus 0.0336 0.0625 0.028
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0303 0.0389 0.0013
Onchocerca volvulus 0.0336 0.0625 0.028
Loa Loa (eye worm) DOMON domain-containing protein 0.0336 0.0625 0.0676

Activities

Activity type Activity value Assay description Source Reference
Day 22-T/C (functional) = 38 % In vivo activity of the compound was determined as average tumor weight on day 22/average tumor weight in control group on day 22*100; drug administered intraperitoneal ChEMBL. 12127512
Day 9-RTV (functional) = 0.24 % In vivo activity of the compound was determined as average tumor volume on day 9/average tumor volume on day 1; drug administered intraperitoneal ChEMBL. 12127512
Deaths/total (functional) = 0 % Number of deaths per total number of aminals tested; 0/5 ChEMBL. 12127512
Deaths/total (functional) = 0 % Number of deaths per total number of aminals tested; 0/5 ChEMBL. 12127512
IC50 (functional) = 0.86 uM Inhibitory concentration of the compound in vitro against HCT116 human colon cancer cells were determined for 72 h ChEMBL. 12127512
IC50 (functional) = 0.86 uM Inhibitory concentration of the compound in vitro against HCT116 human colon cancer cells were determined for 72 h ChEMBL. 12127512

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12127512

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

1 literature reference was collected for this gene.

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