Detailed information for compound 1819031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.375 | Formula: C17H14FN3O3S
  • H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)c1sc(nc1C)n1ccc(cc1=O)O
  • InChi: 1S/C17H14FN3O3S/c1-10-15(16(24)19-9-11-2-4-12(18)5-3-11)25-17(20-10)21-7-6-13(22)8-14(21)23/h2-8,22H,9H2,1H3,(H,19,24)
  • InChiKey: KHIDEYHOVWAHBR-UHFFFAOYSA-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
Mus musculus stearoyl-Coenzyme A 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
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 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
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
Trypanosoma cruzi 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
Leishmania mexicana stearic 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 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
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
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
Trypanosoma brucei 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
Brugia malayi acyl-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
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 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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 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 1 0.5
Brugia malayi Variant SH3 domain containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus tyrosine kinase 0.0139 0.4481 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0139 0.4481 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0139 0.4481 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0139 0.4481 1
Brugia malayi Variant SH3 domain containing protein 0.0087 0.1009 0.1146
Brugia malayi Protein kinase domain containing protein 0.0139 0.4481 0.5089
Loa Loa (eye worm) hypothetical protein 0.0139 0.4481 0.5089
Echinococcus multilocularis tyrosine protein kinase Abl 0.0139 0.4481 1
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Echinococcus multilocularis tyrosine kinase 0.0139 0.4481 1
Loa Loa (eye worm) SRC-1 0.0139 0.4481 0.5089
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Echinococcus multilocularis tyrosine protein kinase Srms 0.0139 0.4481 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0139 0.4481 1
Brugia malayi protein-tyrosine kinase 0.0139 0.4481 0.5089
Echinococcus multilocularis tyrosine protein kinase shark 0.0139 0.4481 1
Schistosoma mansoni suppressor of cytokine signaling 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase Blk 0.0139 0.4481 1
Brugia malayi SH2 domain containing protein 0.0139 0.4481 0.5089
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0139 0.4481 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8804 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0087 0.1009 0.2251
Schistosoma mansoni hypothetical protein 0.0087 0.1009 0.2251
Schistosoma mansoni SH2A 0.0087 0.1009 0.2251
Schistosoma mansoni GTPase activating protein 0.0087 0.1009 0.2251
Brugia malayi cytokine inducible SH2-containing protein 5 0.0087 0.1009 0.1146
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0087 0.1009 0.2251
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Schistosoma mansoni tensin-related 0.0087 0.1009 0.2251
Brugia malayi Variant SH3 domain containing protein 0.0087 0.1009 0.1146
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Onchocerca volvulus 0.0139 0.4481 0.3861
Schistosoma mansoni hypothetical protein 0.0087 0.1009 0.2251
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0139 0.4481 1
Echinococcus granulosus SH2 domain containing protein 7 0.0087 0.1009 0.2251
Brugia malayi SH2 domain containing protein 0.0139 0.4481 0.5089
Loa Loa (eye worm) SH2 domain-containing protein 0.0087 0.1009 0.1146
Echinococcus multilocularis SH2 domain containing protein 7 0.0087 0.1009 0.2251
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0139 0.4481 0.5089
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0087 0.1009 0.2251
Echinococcus granulosus growth factor receptor bound protein 2 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0087 0.1009 0.2251
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Echinococcus granulosus tyrosine kinase 0.0139 0.4481 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0139 0.4481 1
Echinococcus granulosus hypothetical protein 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0139 0.4481 1
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Echinococcus multilocularis SHC transforming protein 3 0.0087 0.1009 0.2251
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Echinococcus granulosus tyrosine protein kinase Blk 0.0139 0.4481 1
Onchocerca volvulus 0.0223 1 1
Brugia malayi Protein kinase domain containing protein 0.0139 0.4481 0.5089
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0087 0.1009 0.2251
Echinococcus granulosus SH2 motif 0.0087 0.1009 0.2251
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0087 0.1009 0.2251
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8804 0.5
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0087 0.1009 0.2251
Schistosoma mansoni tensin-related 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase Src64B 0.0139 0.4481 1
Echinococcus granulosus suppressor of cytokine signaling 6 0.0087 0.1009 0.2251
Brugia malayi Protein kinase domain containing protein 0.0139 0.4481 0.5089
Onchocerca volvulus 0.0223 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0087 0.1009 0.1146
Leishmania major fatty-acid desaturase, putative 0.0223 1 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8804 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus expressed conserved protein 0.0087 0.1009 0.2251
Schistosoma mansoni growth factor receptor-bound protein 0.0087 0.1009 0.2251
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Echinococcus multilocularis growth factor receptor bound protein 2 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0139 0.4481 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0087 0.1009 0.2251
Echinococcus granulosus NCK adaptor protein 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase Lyn 0.0139 0.4481 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0087 0.1009 0.1146
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0139 0.4481 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0139 0.4481 1
Schistosoma mansoni growth factor receptor-bound protein 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0139 0.4481 1
Echinococcus multilocularis SH2 motif 0.0087 0.1009 0.2251
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0139 0.4481 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0087 0.1009 0.1146
Schistosoma mansoni signal transduction protein lnk-related 0.0087 0.1009 0.2251
Schistosoma mansoni nck2/grb4 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0139 0.4481 1
Echinococcus granulosus c src tyrosine kinase 0.0139 0.4481 1
Echinococcus multilocularis SH2 motif 0.0087 0.1009 0.2251
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Brugia malayi Tensin 0.0087 0.1009 0.1146
Schistosoma mansoni tensin 0.0087 0.1009 0.2251
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0139 0.4481 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0139 0.4481 1
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Echinococcus granulosus suppressor of cytokine signaling 7 0.0087 0.1009 0.2251
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0087 0.1009 0.2251
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0087 0.1009 0.1146
Brugia malayi Variant SH3 domain containing protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) SH2 domain-containing protein 0.0087 0.1009 0.1146
Schistosoma mansoni suppressor of cytokine signaling 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase shark 0.0139 0.4481 1
Schistosoma mansoni adapter molecule crk 0.0087 0.1009 0.2251
Schistosoma mansoni tensin 0.0087 0.1009 0.2251
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0139 0.4481 1
Echinococcus granulosus N chimaerin 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase Fyn 0.0139 0.4481 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0087 0.1009 0.1146
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0139 0.4481 1
Echinococcus multilocularis 0.0087 0.1009 0.2251
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Onchocerca volvulus 0.0139 0.4481 0.3861
Echinococcus multilocularis N chimaerin 0.0087 0.1009 0.2251
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Echinococcus granulosus signal transduction protein lnk realted 0.0087 0.1009 0.2251
Brugia malayi SRC-1 0.0139 0.4481 0.5089
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0087 0.1009 0.2251
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine protein kinase Srms 0.0139 0.4481 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0139 0.4481 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Onchocerca volvulus 0.0139 0.4481 0.3861
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0139 0.4481 1
Brugia malayi tRNA modification GTPase TrmE family protein 0.0087 0.1009 0.1146
Echinococcus granulosus SH2 motif 0.0087 0.1009 0.2251
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0087 0.1009 0.2251
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0087 0.1009 0.2251
Brugia malayi RhoGAP domain containing protein 0.0087 0.1009 0.1146
Echinococcus multilocularis tensin 0.0087 0.1009 0.2251
Echinococcus granulosus SHC transforming protein 3 0.0087 0.1009 0.2251
Schistosoma mansoni tensin 0.0087 0.1009 0.2251
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0087 0.1009 0.2251
Onchocerca volvulus 0.0139 0.4481 0.3861
Echinococcus multilocularis tensin 0.0087 0.1009 0.2251
Brugia malayi STAT protein, DNA binding domain containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0087 0.1009 0.2251
Brugia malayi Tyrosine-protein kinase abl-1 0.0139 0.4481 0.5089
Echinococcus multilocularis NCK adaptor protein 0.0087 0.1009 0.2251
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Echinococcus granulosus tensin 0.0087 0.1009 0.2251
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Schistosoma mansoni vav2 0.0087 0.1009 0.2251
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Loa Loa (eye worm) STAT protein 0.0087 0.1009 0.1146
Echinococcus multilocularis c src tyrosine kinase 0.0139 0.4481 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus tyrosine protein kinase Src42A 0.0087 0.1009 0.2251
Brugia malayi Sex muscle abnormal protein 5 0.0087 0.1009 0.1146
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0139 0.4481 1
Brugia malayi hypothetical protein 0.0139 0.4481 0.5089
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0087 0.1009 0.2251
Onchocerca volvulus 0.0139 0.4481 0.3861
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0139 0.4481 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0087 0.1009 0.1146
Echinococcus granulosus tyrosine protein kinase Fyn 0.0139 0.4481 1
Onchocerca volvulus 0.0139 0.4481 0.3861
Brugia malayi Protein kinase domain containing protein 0.0139 0.4481 0.5089
Brugia malayi acyl-CoA desaturase 0.0205 0.8804 1
Echinococcus multilocularis signal transduction protein lnk realted 0.0087 0.1009 0.2251
Echinococcus multilocularis SH2 motif 0.0087 0.1009 0.2251
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0139 0.4481 1
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK protein kinase 0.0139 0.4481 0.5089
Schistosoma mansoni shc transforming protein 0.0087 0.1009 0.2251
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Brugia malayi hypothetical protein 0.0087 0.1009 0.1146
Schistosoma mansoni tyrosine kinase 0.0139 0.4481 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1009 0.1146
Loa Loa (eye worm) TK/FER protein kinase 0.0139 0.4481 0.5089
Echinococcus granulosus SH2 domain containing adapter protein F 0.0087 0.1009 0.2251
Brugia malayi Protein kinase domain containing protein 0.0139 0.4481 0.5089
Brugia malayi SH2 domain containing protein 0.0087 0.1009 0.1146

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of SCD1 in mouse liver microsomes ChEMBL. 24370012
IC50 (binding) = 30 nM Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate ChEMBL. 24370012
Inhibition (binding) Inhibition of human delta-6 desaturase at 10 uM ChEMBL. 24370012
Inhibition (binding) Inhibition of human delta-5 desaturase at 10 uM ChEMBL. 24370012
Papp (ADMET) = 23 ucm/s Apparent permeability from basolateral to apical side of human Caco2 cells ChEMBL. 24370012

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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