Detailed information for compound 1059130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.446 | Formula: C21H19F3N2O5S
  • H donors: 2 H acceptors: 3 LogP: 4.52 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cc(ccc1OC)C(=O)Nc1ncc(s1)Cc1cccc(c1)OC(F)(F)F
  • InChi: 1S/C21H19F3N2O5S/c1-29-17-6-5-14(11-18(17)30-8-7-27)19(28)26-20-25-12-16(32-20)10-13-3-2-4-15(9-13)31-21(22,23)24/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,25,26,28)
  • InChiKey: BUEJIUWXQCAQJO-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
Homo sapiens stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References
Mus musculus stearoyl-Coenzyme A desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi stearoyl-CoA 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
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
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
Leishmania infantum 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 major stearic 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
Trypanosoma cruzi 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
Plasmodium berghei stearoyl-CoA desaturase, putative 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
Onchocerca volvulus 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
Trypanosoma congolense 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
Trypanosoma brucei fatty acid desaturase, putative 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
Loa Loa (eye worm) acyl-CoA desaturase 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 mexicana 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
Trypanosoma brucei gambiense 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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
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
Brugia malayi intermediate filament protein 0.003 0.0519 0.0662
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0002 0.0002
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.7838 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0018 0.0002 0.0012
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0519 0.0662
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0928 0.5
Toxoplasma gondii ABC1 family protein 0.004 0.0928 1
Echinococcus multilocularis lamin dm0 0.003 0.0519 0.3617
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0928 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0928 0.1184
Trichomonas vaginalis esterase, putative 0.004 0.0928 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0018 0.0002 0.0012
Loa Loa (eye worm) hypothetical protein 0.0057 0.1631 0.2082
Schistosoma mansoni fatty acid desaturase 0.0018 0.0002 0.0012
Onchocerca volvulus 0.004 0.0928 0.1078
Loa Loa (eye worm) hypothetical protein 0.0039 0.0876 0.1118
Brugia malayi Delta5 fatty acid desaturase 0.0018 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0039 0.0876 0.6108
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0928 0.1078
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Echinococcus granulosus intermediate filament protein 0.003 0.0519 0.3617
Mycobacterium tuberculosis Conserved protein 0.004 0.0928 0.0927
Leishmania major fatty-acid desaturase, putative 0.0223 0.8594 1
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0928 0.0927
Schistosoma mansoni lamin 0.003 0.0519 0.3617
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0928 0.6471
Leishmania major hypothetical protein, conserved 0.004 0.0928 0.1078
Mycobacterium tuberculosis Conserved protein 0.004 0.0928 0.0927
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1435 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1435 0.183
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0928 0.6471
Echinococcus multilocularis musashi 0.003 0.0519 0.3617
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0928 0.0927
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0002 0.0012
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.7838 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1435 1
Brugia malayi beta-lactamase 0.004 0.0928 0.1184
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0928 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1435 1
Mycobacterium ulcerans lipase LipD 0.004 0.0928 1
Brugia malayi beta-lactamase family protein 0.004 0.0928 0.1184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1631 0.2082
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0928 0.0927
Mycobacterium leprae Probable lipase LipE 0.004 0.0928 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0928 0.0927
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0002 0.0002
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0928 0.1078
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.8594 1
Schistosoma mansoni lamin 0.003 0.0519 0.3617
Schistosoma mansoni intermediate filament proteins 0.003 0.0519 0.3617
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0928 0.5
Mycobacterium ulcerans beta-lactamase 0.004 0.0928 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0928 0.0927
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0928 0.0927
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1435 0.183
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.7838 0.9119
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1435 1
Loa Loa (eye worm) fatty acid desaturase 0.0018 0.0002 0.0002
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0018 0.0002 0.0012
Onchocerca volvulus 0.004 0.0928 0.1078
Brugia malayi acyl-CoA desaturase 0.0205 0.7838 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1435 1
Onchocerca volvulus 0.003 0.0519 0.0602
Brugia malayi Fatty acid desaturase family protein 0.0018 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.003 0.0519 0.0662
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1435 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0876 0.1118
Loa Loa (eye worm) intermediate filament protein 0.003 0.0519 0.0662
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0928 0.0927
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0928 0.1184
Onchocerca volvulus 0.003 0.0519 0.0602
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0928 0.1078
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0928 0.6471
Loa Loa (eye worm) hypothetical protein 0.003 0.0496 0.0632
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0928 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1435 1
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0928 0.5
Echinococcus granulosus lamin dm0 0.003 0.0519 0.3617
Onchocerca volvulus 0.0223 0.8594 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0928 1
Echinococcus multilocularis lamin 0.003 0.0519 0.3617
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.8594 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0928 1
Echinococcus granulosus lamin 0.003 0.0519 0.3617
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0519 0.0662
Onchocerca volvulus 0.004 0.0928 0.1078
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0928 0.6471
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0018 0.0002 0.0012
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1631 0.2082
Loa Loa (eye worm) FAT-3 protein 0.0018 0.0002 0.0002
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.7838 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0928 0.1184
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1631 0.2082
Loa Loa (eye worm) beta-lactamase 0.004 0.0928 0.1184
Leishmania major stearic acid desaturase, putative 0.0223 0.8594 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0928 0.0927
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.7838 0.9119
Brugia malayi beta-lactamase family protein 0.004 0.0928 0.1184
Onchocerca volvulus 0.0223 0.8594 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.0928 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 4.9 ug.hr/ml Half life in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
Cmax (ADMET) = 1.2 ug ml-1 Cmax in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
F (ADMET) = 8 % Oral bioavailability in C57BL/6J mouse at 20 mg/kg measured up to 8 hrs ChEMBL. 19540759
IC50 (binding) = 3 nM Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 4 nM Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 59 nM Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate ChEMBL. 19540759
ID50 (functional) = 8 mg kg-1 Inhibition of SCD1 in db/db mouse liver assessed as conversion of [14C]stearate to [14C]oleate administered through oral gavage ChEMBL. 19540759
T1/2 (ADMET) = 1.5 hr Tmax in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
Tmax (ADMET) = 1.3 hr AUC (0 to 8 hrs) in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759

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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