Detailed information for compound 984783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.596 | Formula: C23H35F3N2O3S
  • H donors: 0 H acceptors: 3 LogP: 5.08 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)CCCC[C@@H]1CC[C@H](CC1)N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)CC
  • InChi: 1S/C23H35F3N2O3S/c1-4-28(5-2)22(29)9-7-6-8-18-10-14-20(15-11-18)27(3)32(30,31)21-16-12-19(13-17-21)23(24,25)26/h12-13,16-18,20H,4-11,14-15H2,1-3H3/t18-,20-
  • InChiKey: MSQHNIYPIBAWIF-KESTWPANSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Arabidopsis thaliana cycloartenol synthase Starlite/ChEMBL References
Homo sapiens lanosterol synthase (2,3-oxidosqualene-lanosterol cyclase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Leishmania mexicana lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Trypanosoma cruzi lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Leishmania braziliensis lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Trypanosoma cruzi lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Candida albicans 2,3-oxidosqualene-lanosterol cyclase Get druggable targets OG5_127966 All targets in OG5_127966
Leishmania major lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
Trypanosoma brucei lanosterol synthase Get druggable targets OG5_127966 All targets in OG5_127966
Trypanosoma brucei gambiense lanosterol synthase Get druggable targets OG5_127966 All targets in OG5_127966
Candida albicans 2,3-oxidosqualene-lanosterol cyclase Get druggable targets OG5_127966 All targets in OG5_127966
Trypanosoma congolense lanosterol synthase Get druggable targets OG5_127966 All targets in OG5_127966
Leishmania infantum lanosterol synthase, putative Get druggable targets OG5_127966 All targets in OG5_127966
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 atrial natriuretic peptide receptor 0.0334 0.1362 0.1357
Echinococcus granulosus dnaJ subfamily B 0.0873 0.3706 0.3703
Leishmania major lanosterol synthase, putative 0.0474 0.1969 1
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0129 0.0173
Echinococcus granulosus glutamate receptor 4 0.0271 0.1089 0.1084
Echinococcus granulosus nmda type glutamate receptor 0.0334 0.1362 0.1357
Loa Loa (eye worm) hypothetical protein 0.005 0.0129 0.0316
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0005 1
Brugia malayi AMP-binding enzyme family protein 0.005 0.0129 0.0316
Echinococcus granulosus glutamate NMDA receptor subunit 0.0651 0.2742 0.2738
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0059 0.0275
Schistosoma mansoni cpg binding protein 0.0091 0.0307 0.072
Entamoeba histolytica hypothetical protein 0.0075 0.0236 0.17
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.0236 0.0231
Schistosoma mansoni hypothetical protein 0.0651 0.2742 0.6534
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0129 0.0631
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0078 0.0186
Schistosoma mansoni metabotropic glutamate receptor 0.0334 0.1362 0.3239
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0156 0.0385
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0034 0.0059 0.0054
Onchocerca volvulus 0.0334 0.1362 1
Echinococcus multilocularis muscleblind protein 1 0.0319 0.1296 0.1292
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0175
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.0236 0.055
Loa Loa (eye worm) CXXC zinc finger family protein 0.0091 0.0307 0.077
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Brugia malayi Metabotropic glutamate receptor precursor. 0.0334 0.1362 0.3464
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Trypanosoma cruzi lanosterol synthase, putative 0.0474 0.1969 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0334 0.1362 0.3464
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0059 0.0275
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0156 0.0385
Echinococcus granulosus glutamate receptor 2 0.1257 0.5372 0.537
Loa Loa (eye worm) hypothetical protein 0.0271 0.1089 0.2768
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.167 0.7168 0.5
Schistosoma mansoni glutamate receptor kainate 0.0651 0.2742 0.6534
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0651 0.2742 0.2738
Schistosoma mansoni glutamate receptor AMPA 0.0651 0.2742 0.6534
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0005 1
Plasmodium falciparum acyl-CoA synthetase 0.0038 0.0074 1
Echinococcus granulosus muscleblind protein 0.0319 0.1296 0.1292
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0315 0.1279 0.1777
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.167 0.7168 1
Schistosoma mansoni tyrosine kinase 0.0334 0.1362 0.3239
Brugia malayi metabotropic glutamate receptor type 2 0.0334 0.1362 0.3464
Brugia malayi AMP-binding enzyme family protein 0.005 0.0129 0.0316
Trypanosoma cruzi extracellular receptor, putative 0.0334 0.1362 0.6909
Brugia malayi CXXC zinc finger family protein 0.0091 0.0307 0.077
Loa Loa (eye worm) RGC/RGC protein kinase 0.0334 0.1362 0.3464
Echinococcus granulosus glutamate receptor 2 0.0605 0.2541 0.2537
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0334 0.1362 0.1357
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.005 0.0129 0.0173
Schistosoma mansoni hypothetical protein 0.0075 0.0236 0.055
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0985 0.4193 0.419
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0175
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0985 0.4193 0.419
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0023 0.0009 0.0008
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0985 0.4193 0.419
Loa Loa (eye worm) hypothetical protein 0.0319 0.1296 0.3297
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.005 0.0129 0.0173
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.2321 1 1
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0651 0.2742 0.2738
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0923 0.3921 0.3917
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Schistosoma mansoni ATP-binding cassette transporter 0.0651 0.2742 0.6534
Echinococcus granulosus geminin 0.0169 0.0646 0.0641
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0985 0.4193 0.419
Loa Loa (eye worm) RGC/RGC protein kinase 0.0334 0.1362 0.3464
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Brugia malayi Glutamate receptor 1 precursor 0.0923 0.3921 1
Echinococcus granulosus glutamate receptor 1 0.0271 0.1089 0.1084
Entamoeba histolytica hypothetical protein 0.0075 0.0236 0.17
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0028 0.0033 0.0027
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0334 0.1362 0.3464
Echinococcus granulosus glutamate receptor subunit protein glur 0.0923 0.3921 0.3917
Schistosoma mansoni glutamate receptor NMDA 0.0651 0.2742 0.6534
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0065 0.0083
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0129 0.0631
Brugia malayi Muscleblind-like protein 0.0319 0.1296 0.3297
Echinococcus multilocularis dnaJ subfamily B 0.0873 0.3706 0.3703
Trypanosoma brucei lanosterol synthase 0.0474 0.1969 1
Schistosoma mansoni glutamate receptor kainate 0.0651 0.2742 0.6534
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Loa Loa (eye worm) glutamate receptor 2 0.0651 0.2742 0.6989
Schistosoma mansoni cpg binding protein 0.0096 0.033 0.0774
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0059 0.0275
Brugia malayi Receptor family ligand binding region containing protein 0.0334 0.1362 0.3464
Brugia malayi Guanylyl cyclase protein 23 0.0334 0.1362 0.3464
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0334 0.1362 0.1357
Echinococcus granulosus cpg binding protein 0.0096 0.033 0.0324
Schistosoma mansoni hypothetical protein 0.0169 0.0646 0.1529
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0129 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0129 0.0913
Schistosoma mansoni hypothetical protein 0.0039 0.0078 0.0174
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0129 0.0173
Trypanosoma cruzi lanosterol synthase, putative 0.0474 0.1969 1
Echinococcus multilocularis geminin 0.0169 0.0646 0.0641
Loa Loa (eye worm) hypothetical protein 0.0039 0.0078 0.0186
Schistosoma mansoni cpg binding protein 0.0096 0.033 0.0774
Echinococcus multilocularis glutamate receptor 2 0.0923 0.3921 0.3917
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0334 0.1362 0.3464
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0038 0.0074 0.0096
Loa Loa (eye worm) hypothetical protein 0.0271 0.1089 0.2768
Entamoeba histolytica hypothetical protein 0.0075 0.0236 0.17
Schistosoma mansoni metabotropic glutamate receptor 0.0334 0.1362 0.3239
Schistosoma mansoni hypothetical protein 0.0873 0.3706 0.8836
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.0074 0.0096
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0065 0.0083
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.005 0.0129 0.0173
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Loa Loa (eye worm) glutamate receptor 1 0.0923 0.3921 1
Loa Loa (eye worm) histone methyltransferase 0.0028 0.0033 0.007
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0651 0.2742 0.2738
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Echinococcus multilocularis muscleblind protein 0.0319 0.1296 0.1292
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.0009 0.0003
Giardia lamblia DINP protein human, muc B family 0.0022 0.0005 0.5
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0651 0.2742 0.2738
Plasmodium vivax acyl-CoA synthetase, putative 0.0038 0.0074 1
Brugia malayi Augmenter of liver regeneration 0.0034 0.0059 0.0138
Leishmania major hypothetical protein, conserved 0.0034 0.0059 0.0275
Brugia malayi hypothetical protein 0.0334 0.1362 0.3464
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0129 0.0631
Echinococcus multilocularis NMDA receptor 0.0651 0.2742 0.2738
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.167 0.7168 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0028 0.0033 0.0027
Mycobacterium ulcerans fatty-acid-CoA ligase 0.005 0.0129 0.0173
Brugia malayi Receptor family ligand binding region containing protein 0.0334 0.1362 0.3464
Onchocerca volvulus 0.0334 0.1362 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0334 0.1362 0.1357
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.005 0.0129 0.0173
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0175
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.0059 0.0054
Echinococcus granulosus metabotropic glutamate receptor 2 0.0334 0.1362 0.1357
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0129 0.0913
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.1257 0.5372 0.537
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0129 0.0173
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0175
Loa Loa (eye worm) glutamate receptor 0.0334 0.1362 0.3464
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.0009 0.0003
Loa Loa (eye worm) hypothetical protein 0.005 0.0129 0.0316
Onchocerca volvulus 0.0091 0.0307 0.1442
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0334 0.1362 1
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0059 0.0275
Loa Loa (eye worm) hypothetical protein 0.0271 0.1089 0.2768
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0194 0.0752 0.1782
Echinococcus granulosus receptor type guanylyl cyclase 0.0334 0.1362 0.1357
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.0009 0.0003
Echinococcus multilocularis tyrosine kinase 0.0334 0.1362 0.1357
Toxoplasma gondii histone lysine methyltransferase SET1 0.0173 0.0662 1
Loa Loa (eye worm) hypothetical protein 0.0334 0.1362 0.3464
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0156 0.0385
Schistosoma mansoni protein kinase 0.0334 0.1362 0.3239
Loa Loa (eye worm) hypothetical protein 0.0319 0.1296 0.3297
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.167 0.7168 1
Entamoeba histolytica acyl-coA synthetase, putative 0.005 0.0129 0.0913
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.0009 0.0003
Loa Loa (eye worm) RGC/RGC protein kinase 0.0334 0.1362 0.3464
Entamoeba histolytica hypothetical protein 0.0334 0.1362 1
Schistosoma mansoni hypothetical protein 0.0169 0.0646 0.1529
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0651 0.2742 0.2738
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0651 0.2742 0.2738
Echinococcus multilocularis glutamate receptor 4 0.0271 0.1089 0.1084
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0985 0.4193 0.419
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0985 0.4193 0.419
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0334 0.1362 0.3464
Brugia malayi hypothetical protein 0.0075 0.0236 0.0589
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.0059 0.0138
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.0236 0.0231
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0175
Echinococcus multilocularis nmda type glutamate receptor 0.2321 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0129 0.0173
Schistosoma mansoni glutamate receptor AMPA 0.0651 0.2742 0.6534
Brugia malayi F/Y-rich N-terminus family protein 0.0028 0.0031 0.0066
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.1257 0.5372 0.537
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0065 0.0083
Echinococcus multilocularis cpg binding protein 0.0096 0.033 0.0324
Brugia malayi Glutamate receptor 2 precursor 0.0923 0.3921 1
Chlamydia trachomatis glutamine binding protein 0.167 0.7168 1
Echinococcus multilocularis receptor type guanylyl cyclase 0.0334 0.1362 0.1357
Mycobacterium ulcerans hypothetical protein 0.005 0.0129 0.0173
Brugia malayi AMP-binding enzyme family protein 0.005 0.0129 0.0316
Loa Loa (eye worm) hypothetical protein 0.0057 0.0156 0.0385
Entamoeba histolytica hypothetical protein 0.0075 0.0236 0.17
Schistosoma mansoni tyrosine kinase 0.0334 0.1362 0.3239
Echinococcus granulosus tyrosine kinase 0.0334 0.1362 0.1357
Loa Loa (eye worm) hypothetical protein 0.005 0.0129 0.0316
Echinococcus granulosus metabotropic glutamate receptor 5 0.0334 0.1362 0.1357
Schistosoma mansoni glutamate receptor kainate 0.0651 0.2742 0.6534
Echinococcus multilocularis glutamate receptor 2 0.0605 0.2541 0.2537
Schistosoma mansoni glutamate receptor NMDA 0.0985 0.4193 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0065 0.0083
Echinococcus multilocularis glutamate receptor 2 0.1257 0.5372 0.537
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.167 0.7168 0.5
Leishmania major extracellular receptor, putative 0.0334 0.1362 0.6909
Echinococcus multilocularis nmda type glutamate receptor 0.0334 0.1362 0.1357
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0129 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8 ChEMBL. 19119009
IC50 (binding) > 10 uM Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 ChEMBL. 19119009
IC50 (binding) > 100 uM Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 ChEMBL. 19119009

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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