Detailed information for compound 1489186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 283.305 | Formula: C14H9N3O2S
  • H donors: 0 H acceptors: 4 LogP: 2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=Cc1cccn1S(=O)(=O)c1ccccc1)C#N
  • InChi: 1S/C14H9N3O2S/c15-10-12(11-16)9-13-5-4-8-17(13)20(18,19)14-6-2-1-3-7-14/h1-9H
  • InChiKey: PZPHHLVAFKJHKT-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
Onchocerca volvulus Matrilysin homolog 0.0768 0.4768 1
Schistosoma mansoni tyrosine kinase 0.055 0.2451 0.3117
Echinococcus multilocularis insulin receptor 0.0331 0.0111 0.0111
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0331 0.0111 0.0111
Brugia malayi Matrixin family protein 0.0346 0.0274 0.0217
Echinococcus granulosus epidermal growth factor receptor 0.0556 0.2514 0.243
Loa Loa (eye worm) TK/EGFR protein kinase 0.1035 0.7621 1
Loa Loa (eye worm) hypothetical protein 0.0422 0.1078 0.1288
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0346 0.0274 0.0217
Brugia malayi Matrixin family protein 0.0346 0.0274 0.0217
Schistosoma mansoni tyrosine kinase 0.1035 0.7621 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0422 0.1078 0.5
Onchocerca volvulus 0.0491 0.1816 0.3431
Loa Loa (eye worm) hypothetical protein 0.0346 0.0274 0.0217
Schistosoma mansoni tyrosine kinase 0.055 0.2451 0.3117
Loa Loa (eye worm) matrix metalloproteinase 0.0346 0.0274 0.0217
Schistosoma mansoni tyrosine kinase 0.055 0.2451 0.3117
Loa Loa (eye worm) disintegrin family protein 0.0485 0.1758 0.2194
Loa Loa (eye worm) hypothetical protein 0.0444 0.1317 0.1606
Brugia malayi Matrixin family protein 0.0346 0.0274 0.0217
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1258 1 1
Loa Loa (eye worm) matrixin family protein 0.0837 0.5506 0.7184
Brugia malayi Furin-like cysteine rich region family protein 0.1035 0.7621 1
Echinococcus multilocularis epidermal growth factor receptor 0.1035 0.7621 0.7621
Echinococcus granulosus epidermal growth factor receptor 0.1035 0.7621 0.7594
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0556 0.2514 0.243
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0444 0.1317 0.1317
Loa Loa (eye worm) hypothetical protein 0.0346 0.0274 0.0217
Echinococcus granulosus disintegrin and metalloproteinase 0.0667 0.3695 0.3624
Schistosoma mansoni dihydroceramide desaturase 0.0667 0.3695 0.4772
Loa Loa (eye worm) matrixin family protein 0.0768 0.4768 0.6201
Brugia malayi Disintegrin family protein 0.0667 0.3695 0.4772
Brugia malayi Hemopexin family protein 0.0491 0.1816 0.227
Schistosoma mansoni tyrosine kinase 0.0556 0.2514 0.32
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0422 0.1078 0.1288
Schistosoma mansoni hypothetical protein 0.0491 0.1816 0.227
Brugia malayi Matrixin family protein 0.0837 0.5506 0.7184
Mycobacterium ulcerans hydrolase 0.0422 0.1078 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0422 0.1078 0.5
Echinococcus multilocularis disintegrin and metalloproteinase 0.0667 0.3695 0.3695
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0444 0.1317 0.122
Echinococcus multilocularis epidermal growth factor receptor 0.0556 0.2514 0.2514
Brugia malayi Matrixin family protein 0.0346 0.0274 0.0217
Schistosoma mansoni tyrosine kinase 0.0556 0.2514 0.32
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0468 0.1577 0.1953
Onchocerca volvulus Matrix metalloproteinase homolog 0.0768 0.4768 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.0274 0.0217

Activities

Activity type Activity value Assay description Source Reference
IC50 = 20 um PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1 ChEMBL. No reference
Inhibition (binding) = 50 % Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome at 20 uM after 30 mins by fluorescence polarization activity-based protein profiling assay relative to control ChEMBL. 21639134

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

1 literature reference was collected for this gene.

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