Detailed information for compound 1046406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.779 | Formula: C9H19ClN2S
  • H donors: 0 H acceptors: 1 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CSCCCCN(CC)CC.Cl
  • InChi: 1S/C9H18N2S.ClH/c1-3-11(4-2)7-5-6-8-12-9-10;/h3-8H2,1-2H3;1H
  • InChiKey: FMPGTAMKTGKGHE-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
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0122 0.0597 0.0597
Brugia malayi Matrixin family protein 0.0452 0.2845 0.4548
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.2845 0.4251
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0159 0.0254
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0551 0.3515 0.5619
Echinococcus multilocularis adam 17 protease 0.0194 0.1088 0.1088
Echinococcus granulosus adam 17 protease 0.0213 0.1219 0.1219
Onchocerca volvulus 0.0502 0.3182 0.0898
Loa Loa (eye worm) matrix metalloproteinase 0.0452 0.2845 0.4251
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0117 0.0568 0.0568
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0551 0.3515 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0225 0.1298 0.4079
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0091 0.0393 0.1235
Schistosoma mansoni lipoxygenase 0.0117 0.0568 0.1785
Schistosoma mansoni hypothetical protein 0.0502 0.3182 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.1003 0.659 1
Loa Loa (eye worm) hypothetical protein 0.0551 0.3515 0.528
Loa Loa (eye worm) matrixin family protein 0.0954 0.6256 0.9488
Loa Loa (eye worm) matrixin family protein 0.1003 0.659 1
Loa Loa (eye worm) hypothetical protein 0.0452 0.2845 0.4251
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0159 0.0499
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0122 0.0597 0.0597
Mycobacterium leprae PROBABLE HYDROLASE 0.0551 0.3515 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.2845 0.4251
Brugia malayi Hemopexin family protein 0.0502 0.3182 0.5086
Brugia malayi Matrixin family protein 0.0452 0.2845 0.4548
Mycobacterium ulcerans hydrolase 0.0551 0.3515 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0452 0.2845 0.8943
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0091 0.0393 0.0393
Brugia malayi Cytochrome P450 family protein 0.0045 0.0077 0.0123
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0091 0.0393 0.0628
Brugia malayi Matrixin family protein 0.0954 0.6256 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2538 0.3779
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0091 0.0393 0.0393
Onchocerca volvulus Matrilysin homolog 0.1003 0.659 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0159 0.0159
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0194 0.1088 0.3419
Brugia malayi Matrixin family protein 0.0452 0.2845 0.4548
Brugia malayi Matrixin family protein 0.0452 0.2845 0.4548
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0133 0.0086
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0159 0.0159
Schistosoma mansoni lipoxygenase 0.0082 0.0328 0.1031
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1504 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0117 0.0568 0.0568

Activities

Activity type Activity value Assay description Source Reference
Co (functional) = 15 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Co (functional) = 15.13 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Co (functional) = 15.92 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Csat (functional) = 19.08 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Csat (functional) = 19.73 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Csat (functional) = 20.69 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071

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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