Detailed information for compound 1819032

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: Oc1ccn(c(=O)c1)c1nc(c(s1)C(=O)NCc1cccc(c1)F)C
  • InChi: 1S/C17H14FN3O3S/c1-10-15(16(24)19-9-11-3-2-4-12(18)7-11)25-17(20-10)21-6-5-13(22)8-14(21)23/h2-8,22H,9H2,1H3,(H,19,24)
  • InChiKey: BHUCOKRFLNIIRI-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
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 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
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
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
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
Leishmania major stearic 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
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
Leishmania mexicana stearic 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
Schistosoma mansoni pyruvate kinase 0.018 0.7484 1
Loa Loa (eye worm) pyruvate kinase 0.018 0.7484 0.8323
Echinococcus multilocularis pyruvate kinase 0.0092 0.2383 0.3184
Echinococcus multilocularis Niemann Pick C1 protein 0.015 0.5747 0.7679
Plasmodium falciparum pyruvate kinase 0.018 0.7484 0.777
Loa Loa (eye worm) pyruvate kinase 0.018 0.7484 0.8323
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.8948 1
Plasmodium vivax pyruvate kinase, putative 0.018 0.7484 0.777
Echinococcus granulosus pyruvate kinase 0.018 0.7484 1
Loa Loa (eye worm) hypothetical protein 0.018 0.7484 0.8323
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.3122 0.3359
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8948 0.5818
Echinococcus granulosus pyruvate kinase 0.018 0.7484 1
Mycobacterium ulcerans pyruvate kinase 0.018 0.7484 0.5
Echinococcus multilocularis pyruvate kinase 0.018 0.7484 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0106 0.3216 0.1633
Brugia malayi Pyruvate kinase, M2 isozyme 0.018 0.7484 0.8332
Echinococcus multilocularis pyruvate kinase 0.0092 0.2383 0.3184
Onchocerca volvulus 0.0223 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0125 0.4313 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.018 0.7484 0.8332
Giardia lamblia Pyruvate kinase 0.018 0.7484 1
Echinococcus granulosus Niemann Pick C1 protein 0.015 0.5747 0.6594
Leishmania major fatty-acid desaturase, putative 0.0223 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.4313 0.469
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.3122 0.1448
Loa Loa (eye worm) hypothetical protein 0.0105 0.3122 0.3325
Schistosoma mansoni pyruvate kinase 0.018 0.7484 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.018 0.7484 0.5
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.018 0.7484 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 1 1
Echinococcus granulosus expressed conserved protein 0.0098 0.2751 0.072
Echinococcus multilocularis pyruvate kinase 0.0142 0.5276 0.705
Echinococcus multilocularis pyruvate kinase 0.0092 0.2383 0.3184
Trichomonas vaginalis pyruvate kinase, putative 0.018 0.7484 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.8948 0.5818
Echinococcus multilocularis pyruvate kinase 0.018 0.7484 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0125 0.4313 0.469
Echinococcus multilocularis expressed conserved protein 0.0098 0.2751 0.3675
Loa Loa (eye worm) pyruvate kinase 0.018 0.7484 0.8323
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.8948 1
Trichomonas vaginalis pyruvate kinase, putative 0.018 0.7484 0.5
Chlamydia trachomatis pyruvate kinase 0.018 0.7484 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.018 0.7484 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.3122 0.4171
Trypanosoma brucei fatty acid desaturase, putative 0.0223 1 1
Brugia malayi acyl-CoA desaturase 0.0205 0.8948 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.8948 1
Onchocerca volvulus 0.0223 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibition of SCD1 in mouse liver microsomes ChEMBL. 24370012
IC50 (binding) = 137 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

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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