Detailed information for compound 1054620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.437 | Formula: C21H18F4N2O4S
  • H donors: 2 H acceptors: 3 LogP: 4.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cc(ccc1OC)C(=O)Nc1ncc(s1)Cc1ccc(c(c1)C(F)(F)F)F
  • InChi: 1S/C21H18F4N2O4S/c1-30-17-5-3-13(10-18(17)31-7-6-28)19(29)27-20-26-11-14(32-20)8-12-2-4-16(22)15(9-12)21(23,24)25/h2-5,9-11,28H,6-8H2,1H3,(H,26,27,29)
  • InChiKey: NGSCVSATAUBCPA-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 berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus 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 mexicana 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
Trypanosoma cruzi 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 braziliensis stearic acid desaturase 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 knowlesi stearoyl-CoA desaturase, putative 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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
Trypanosoma cruzi fatty 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
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
Brugia malayi acyl-CoA desaturase 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
Plasmodium falciparum stearoyl-CoA desaturase 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
Loa Loa (eye worm) acyl-CoA desaturase 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 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
Leishmania braziliensis 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
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
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.3982 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.3632 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0083 0.1269 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0083 0.1269 0.1269
Leishmania major stearic acid desaturase, putative 0.0223 0.3982 1
Onchocerca volvulus 0.0223 0.3982 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.3632 1
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.2297 0.6325
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.2297 0.6325
Brugia malayi beta-lactamase family protein 0.0083 0.1269 0.3495
Mycobacterium leprae conserved hypothetical protein 0.0083 0.1269 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.1269 0.3188
Mycobacterium tuberculosis Conserved protein 0.0083 0.1269 0.1269
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0083 0.1269 1
Onchocerca volvulus 0.0223 0.3982 1
Loa Loa (eye worm) beta-lactamase 0.0083 0.1269 0.3495
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0083 0.1269 0.1269
Mycobacterium ulcerans esterase/lipase LipP 0.0083 0.1269 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.3632 0.9119
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0083 0.1269 0.1269
Trichomonas vaginalis esterase, putative 0.0083 0.1269 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Mycobacterium tuberculosis Conserved protein 0.0083 0.1269 0.1269
Toxoplasma gondii ABC1 family protein 0.0083 0.1269 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0083 0.1269 1
Brugia malayi beta-lactamase family protein 0.0083 0.1269 0.3495
Leishmania major fatty-acid desaturase, putative 0.0223 0.3982 1
Mycobacterium tuberculosis Probable lipase LipD 0.0083 0.1269 0.1269
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0083 0.1269 1
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1269 0.5
Mycobacterium ulcerans lipase LipD 0.0083 0.1269 1
Brugia malayi beta-lactamase 0.0083 0.1269 0.3495
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.3982 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Leishmania major hypothetical protein, conserved 0.0083 0.1269 0.3188
Onchocerca volvulus 0.0083 0.1269 0.3188
Mycobacterium tuberculosis Conserved protein 0.0083 0.1269 0.1269
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.1269 0.3188
Mycobacterium tuberculosis Probable hydrolase 0.0083 0.1269 0.1269
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0083 0.1269 0.3495
Trypanosoma brucei hypothetical protein, conserved 0.0083 0.1269 0.3188
Brugia malayi acyl-CoA desaturase 0.0205 0.3632 1
Mycobacterium tuberculosis Probable esterase LipL 0.0083 0.1269 0.1269
Loa Loa (eye worm) hypothetical protein 0.0083 0.1269 0.3495
Echinococcus granulosus beta LACTamase domain containing family member 0.0083 0.1269 1
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1269 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0083 0.1269 0.3495
Echinococcus multilocularis beta LACTamase domain containing family member 0.0083 0.1269 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.3632 0.9119
Onchocerca volvulus 0.0083 0.1269 0.3188
Onchocerca volvulus 0.0083 0.1269 0.3188
Brugia malayi MH2 domain containing protein 0.0136 0.2297 0.6325
Trichomonas vaginalis penicillin-binding protein, putative 0.0083 0.1269 0.5
Mycobacterium ulcerans hypothetical protein 0.0083 0.1269 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.3632 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0083 0.1269 0.1269
Mycobacterium leprae Probable lipase LipE 0.0083 0.1269 0.5
Mycobacterium ulcerans beta-lactamase 0.0083 0.1269 1
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1269 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 2 ug.hr/ml Half life in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
Cmax (ADMET) = 0.55 ug ml-1 Cmax in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
F (ADMET) = 3 % Oral bioavailability in C57BL/6J mouse at 20 mg/kg measured up to 8 hrs ChEMBL. 19540759
IC50 (binding) = 0.2 nM Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 0.6 nM Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 8 nM Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate ChEMBL. 19540759
ID50 (functional) = 5 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) = 1.3 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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