Detailed information for compound 918146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.706 | Formula: C29H50O3
  • H donors: 2 H acceptors: 2 LogP: 7.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCO[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)O)C1)C
  • InChi: 1S/C29H50O3/c1-19(2)7-6-8-20(3)23-9-10-24-27-25(12-14-29(23,24)5)28(4)13-11-22(32-16-15-30)17-21(28)18-26(27)31/h18-20,22-27,30-31H,6-17H2,1-5H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
  • InChiKey: JLZYMXFEKQIYGR-TWOCBBPNSA-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 NPC1-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206

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) aminopeptidase N 0.0242 0.2363 0.2661
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0157 0.1243 0.4578
Trypanosoma brucei Aminopeptidase M1, putative 0.0242 0.2363 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0085 0.0297 0.0335
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0242 0.2363 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0085 0.0297 0.5
Entamoeba histolytica aminopeptidase, putative 0.0242 0.2363 1
Echinococcus granulosus aminopeptidase N 0.0822 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Toxoplasma gondii aminopeptidase N, putative 0.0085 0.0297 0.5
Loa Loa (eye worm) hypothetical protein 0.058 0.6814 0.7674
Loa Loa (eye worm) hypothetical protein 0.0737 0.888 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0242 0.2363 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1414 0.1151
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0085 0.0297 0.5
Echinococcus multilocularis aminopeptidase N 0.0822 1 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0157 0.1243 0.4578
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0767 0.2272
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0242 0.2363 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0742 0.0459
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0242 0.2363 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0297 0.0335
Loa Loa (eye worm) hypothetical protein 0.0085 0.0297 0.0335
Onchocerca volvulus 0.0822 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1243 0.14
Trypanosoma cruzi Aminopeptidase M1, putative 0.0242 0.2363 1
Echinococcus multilocularis expressed conserved protein 0.0112 0.0647 0.0361
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0242 0.2363 1
Onchocerca volvulus 0.0242 0.2363 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.1243 0.0975
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0742 0.0459
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1414 0.1151
Loa Loa (eye worm) peptidase family M1 containing protein 0.0665 0.7934 0.8935
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0742 0.0459
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Toxoplasma gondii aminopeptidase N protein 0.0085 0.0297 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0742 0.0836
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0242 0.2363 1
Brugia malayi hypothetical protein 0.0242 0.2363 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0085 0.0297 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0242 0.2363 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1243 0.14
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0242 0.2363 1
Echinococcus granulosus expressed conserved protein 0.0112 0.0647 0.0361
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0085 0.0297 0.0335
Toxoplasma gondii aminopeptidase n, putative 0.0085 0.0297 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0242 0.2363 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0242 0.2363 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0085 0.0297 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0242 0.2363 0.2129
Loa Loa (eye worm) hypothetical protein 0.0085 0.0297 0.0335
Trypanosoma cruzi aminopeptidase, putative 0.0242 0.2363 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0242 0.2363 0.2129
Brugia malayi Peptidase family M1 containing protein 0.0242 0.2363 0.2129

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3.4 uM Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy ChEMBL. 24928400

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.