Detailed information for compound 1824457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.496 | Formula: C21H22FN5S
  • H donors: 0 H acceptors: 3 LogP: 3.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)N(CC2)C1CCN(CC1)c1ccc(nn1)c1scc(n1)C
  • InChi: 1S/C21H22FN5S/c1-14-13-28-21(23-14)18-4-5-20(25-24-18)26-9-7-17(8-10-26)27-11-6-15-2-3-16(22)12-19(15)27/h2-5,12-13,17H,6-11H2,1H3
  • InChiKey: PIIAGRLGKMELJZ-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
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Leishmania mexicana 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 stearic acid desaturase, putative 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
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
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
Plasmodium yoelii delta-9 fatty acid 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
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
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
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
Trypanosoma brucei 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
Trypanosoma congolense 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
Onchocerca volvulus 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
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0026 0.0319 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Onchocerca volvulus 0.0026 0.0319 0.0319
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0319 1
Brugia malayi Cation transporter family protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0026 0.0319 0.035
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0319 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0319 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0026 0.0319 1
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.9115 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0026 0.0319 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0026 0.0319 1
Brugia malayi Cation transporter family protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Onchocerca volvulus 0.0026 0.0319 0.0319
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.9115 1
Trypanosoma brucei fatty acid desaturase, putative 0.0223 1 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0319 0.035
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0026 0.0319 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.9115 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Onchocerca volvulus 0.0223 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0026 0.0319 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0026 0.0319 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0026 0.0319 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0026 0.0319 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0319 1
Onchocerca volvulus 0.0026 0.0319 0.0319
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0319 0.035
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0319 1
Leishmania major fatty-acid desaturase, putative 0.0223 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Echinococcus granulosus glycine receptor subunit beta 0.0026 0.0319 1
Echinococcus multilocularis glycine receptor subunit beta 0.0026 0.0319 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0026 0.0319 0.035
Echinococcus multilocularis glycine receptor subunit beta 0.0026 0.0319 1
Loa Loa (eye worm) ACC-1 protein 0.0026 0.0319 0.035
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0026 0.0319 1
Echinococcus multilocularis nAChR subunit 0.0026 0.0319 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0319 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0026 0.0319 0.035
Loa Loa (eye worm) LGC-31 protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0026 0.0319 0.035
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0026 0.0319 0.035
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0026 0.0319 0.035
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0026 0.0319 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0026 0.0319 1
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0026 0.0319 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0026 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0026 0.0319 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0026 0.0319 1
Brugia malayi acyl-CoA desaturase 0.0205 0.9115 1
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0026 0.0319 0.035
Brugia malayi excitatory GABA receptor EXP-1A 0.0026 0.0319 0.035
Onchocerca volvulus 0.0026 0.0319 0.0319
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0026 0.0319 1
Brugia malayi Cation transporter family protein 0.0026 0.0319 0.035
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Entamoeba histolytica hypothetical protein 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0026 0.0319 0.035
Onchocerca volvulus 0.0026 0.0319 0.0319
Onchocerca volvulus 0.0223 1 1
Onchocerca volvulus Putative nachr subunit 0.0026 0.0319 0.0319
Schistosoma mansoni nAChR subunit 0.0026 0.0319 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0026 0.0319 1
Echinococcus granulosus nAChR subunit 0.0026 0.0319 1
Onchocerca volvulus 0.0026 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.0026 0.0319 0.035
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0026 0.0319 0.035
Loa Loa (eye worm) ACC-1 protein 0.0026 0.0319 0.035
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0026 0.0319 0.035

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis ChEMBL. 24405703
IC50 (binding) = 7 nM Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate ChEMBL. 24405703

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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