Detailed information for compound 936790

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 218.295 | Formula: C13H18N2O
  • H donors: 0 H acceptors: 1 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1nc2c(c1OCC)cccc2
  • InChi: 1S/C13H18N2O/c1-3-5-10-15-13(16-4-2)11-8-6-7-9-12(11)14-15/h6-9H,3-5,10H2,1-2H3
  • InChiKey: AGMFBUXZQLNLJF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens myeloperoxidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Animal haem peroxidase family protein myeloperoxidase 745 aa 717 aa 37.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0336 0.0517 0.3296
Loa Loa (eye worm) hypothetical protein 0.033 0.0499 0.04
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Onchocerca volvulus Matrix metalloproteinase homolog 0.0441 0.0837 1
Brugia malayi Peptidase family M13 containing protein 0.0665 0.1516 0.1428
Loa Loa (eye worm) hypothetical protein 0.0492 0.099 0.0896
Plasmodium vivax hypothetical protein, conserved 0.0165 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0242 0.0234 0.0133
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Loa Loa (eye worm) hypothetical protein 0.0237 0.0217 0.0115
Loa Loa (eye worm) hypothetical protein 0.0665 0.1516 0.1428
Loa Loa (eye worm) hypothetical protein 0.0665 0.1516 0.1428
Loa Loa (eye worm) peptidase family M13 containing protein 0.0492 0.099 0.0896
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0665 0.1516 0.5377
Schistosoma mansoni hypothetical protein 0.0282 0.0355 0.2207
Loa Loa (eye worm) matrixin family protein 0.0441 0.0837 0.0742
Brugia malayi Hemopexin family protein 0.0282 0.0355 0.0255
Loa Loa (eye worm) hypothetical protein 0.0492 0.099 0.0896
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Plasmodium vivax transporter, putative 0.0165 0 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0665 0.1516 0.8805
Loa Loa (eye worm) hypothetical protein 0.0242 0.0234 0.0133
Mycobacterium ulcerans zinc metalloprotease 0.0665 0.1516 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0336 0.0517 0.3296
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0724 0.1692 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0336 0.0517 0.3296
Loa Loa (eye worm) hypothetical protein 0.0492 0.099 0.0896
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0724 0.1692 1
Onchocerca volvulus 0.033 0.0499 0.539
Mycobacterium tuberculosis Possible exported protein 0.1029 0.2618 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0665 0.1516 0.1428
Loa Loa (eye worm) hypothetical protein 0.0492 0.099 0.0896
Mycobacterium leprae probable zinc metalloprotease 0.0665 0.1516 1
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0336 0.0517 0.3296
Loa Loa (eye worm) hypothetical protein 0.0503 0.1025 0.0932
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.3465 1 1
Brugia malayi Matrixin family protein 0.0481 0.0958 0.0864
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0165 0 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0665 0.1516 0.8805
Onchocerca volvulus 0.0282 0.0355 0.3431
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0237 0.0217 0.1283
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0237 0.0217 0.0115
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0199 0.0103 0.0516
Loa Loa (eye worm) hypothetical protein 0.0665 0.1516 0.1428
Loa Loa (eye worm) matrixin family protein 0.0481 0.0958 0.0864
Loa Loa (eye worm) peptidase family M13 containing protein 0.0492 0.099 0.0896
Toxoplasma gondii peptidase family M13 protein 0.0665 0.1516 1
Onchocerca volvulus Matrilysin homolog 0.0441 0.0837 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0665 0.1516 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0336 0.0517 0.3296

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 807 nM Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay ChEMBL. 25438766
Inhibition (binding) Inhibition of myeloperoxidase (unknown origin) assessed as reduction in H2O2 consumption by H2O2-specific electrode based assay ChEMBL. 25438766

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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