Detailed information for compound 1182717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.431 | Formula: C15H16F3N3O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccccc1OC1CCN(CC1)c1ncc(s1)S(=O)(=O)N)(F)F
  • InChi: 1S/C15H16F3N3O3S2/c16-15(17,18)11-3-1-2-4-12(11)24-10-5-7-21(8-6-10)14-20-9-13(25-14)26(19,22)23/h1-4,9-10H,5-8H2,(H2,19,22,23)
  • InChiKey: UTVXGMXIEZCHNS-UHFFFAOYSA-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
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis esterase, putative 0.0039 0.0954 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0045 0.033
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1377 0.1717
Leishmania major trypanothione reductase 0.0037 0.0845 0.0914
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0954 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0768 0.1785
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0845 0.0914
Entamoeba histolytica hypothetical protein 0.0035 0.0768 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0045 0.033
Loa Loa (eye worm) hypothetical protein 0.0037 0.0841 0.1049
Onchocerca volvulus 0.0223 0.8791 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.2856 0.2823
Brugia malayi hypothetical protein 0.0035 0.0768 0.0958
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Loa Loa (eye worm) hypothetical protein 0.0054 0.1566 0.1952
Schistosoma mansoni fatty acid desaturase 0.0018 0.0045 0.0106
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0954 0.1189
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1566 0.1952
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.802 0.9119
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0841 0.1049
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0045 0.033
Onchocerca volvulus 0.0039 0.0954 0.1039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1377 0.3201
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0441 0.436
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.3255 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.3255 0.3225
Brugia malayi Thioredoxin reductase 0.0037 0.0845 0.1053
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0954 0.0913
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0954 0.0913
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0954 0.0913
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0954 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0954 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.802 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1377 0.3201
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0045 0.033
Plasmodium vivax glutathione reductase, putative 0.0037 0.0845 0.0532
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0954 0.1039
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0954 0.1039
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1377 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0057
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0084 0.2856 0.8264
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1377 1
Brugia malayi beta-lactamase family protein 0.0039 0.0954 0.1189
Brugia malayi beta-lactamase family protein 0.0039 0.0954 0.1189
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0954 0.1039
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.8791 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.802 0.9119
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4504 0.5616
Onchocerca volvulus 0.0039 0.0954 0.1039
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0441 0.0453
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.2856 0.2823
Schistosoma mansoni hypothetical protein 0.0037 0.0841 0.1955
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0954 0.1189
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0845 0.0532
Mycobacterium tuberculosis Conserved protein 0.0039 0.0954 0.0913
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0045 0.0057
Mycobacterium tuberculosis Conserved protein 0.0039 0.0954 0.0913
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0045 0.0057
Loa Loa (eye worm) beta-lactamase 0.0039 0.0954 0.1189
Loa Loa (eye worm) hypothetical protein 0.0039 0.0954 0.1189
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0954 0.2217
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1566 0.1952
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0045 0.0057
Entamoeba histolytica hypothetical protein 0.0035 0.0768 0.5
Plasmodium falciparum glutathione reductase 0.0037 0.0845 0.0532
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0045 0.0057
Mycobacterium ulcerans hypothetical protein 0.0039 0.0954 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0768 0.1785
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.2856 0.2823
Brugia malayi glutathione reductase 0.0037 0.0845 0.1053
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1377 0.3201
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.802 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4504 0.5616
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0045 0.0057
Trypanosoma brucei trypanothione reductase 0.0037 0.0845 0.0914
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0954 1
Brugia malayi hypothetical protein 0.0018 0.0028 0.0035
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0954 0.0913
Leishmania major hypothetical protein, conserved 0.0027 0.0441 0.0453
Leishmania major fatty-acid desaturase, putative 0.0223 0.8791 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0845 0.0803
Loa Loa (eye worm) glutathione reductase 0.0037 0.0845 0.1053
Loa Loa (eye worm) hypothetical protein 0.0027 0.0441 0.055
Onchocerca volvulus 0.0223 0.8791 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.2856 0.2823
Toxoplasma gondii thioredoxin reductase 0.0037 0.0845 0.88
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0866 0.6287
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0866 0.6287
Entamoeba histolytica hypothetical protein 0.0035 0.0768 0.5
Mycobacterium ulcerans lipase LipD 0.0039 0.0954 1
Leishmania major stearic acid desaturase, putative 0.0223 0.8791 1
Brugia malayi beta-lactamase 0.0039 0.0954 0.1189
Mycobacterium tuberculosis Probable reductase 0.0084 0.2856 0.2823
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0954 0.6927
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0768 0.5577
Brugia malayi acyl-CoA desaturase 0.0205 0.802 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.2856 0.2823
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1566 0.1952
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0954 0.6927
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.802 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.3255 0.3225
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0954 0.2217
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0768 0.5577
Leishmania major hypothetical protein, conserved 0.0039 0.0954 0.1039
Plasmodium falciparum thioredoxin reductase 0.0037 0.0845 0.0532
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1377 1
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0045 0.0057
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0954 0.5
Onchocerca volvulus 0.0039 0.0954 0.1039
Entamoeba histolytica hypothetical protein 0.0035 0.0768 0.5
Mycobacterium tuberculosis Conserved protein 0.0039 0.0954 0.0913
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0954 0.0913
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0441 0.0453
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.3255 0.3225
Mycobacterium ulcerans beta-lactamase 0.0039 0.0954 1
Toxoplasma gondii ABC1 family protein 0.0039 0.0954 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1377 1
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0845 0.1053
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0954 0.0913
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0954 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1377 0.1717
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0954 0.0913
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0954 0.0676
Brugia malayi MH2 domain containing protein 0.0122 0.4504 0.5616
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0441 0.0453
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0954 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0045 0.033
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.8791 1
Brugia malayi hypothetical protein 0.0027 0.0441 0.055

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 41 nM Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay ChEMBL. 20137926
IC50 (binding) = 1019 nM Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay ChEMBL. 20137926

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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