Detailed information for compound 1050285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.884 | Formula: C20H18ClFN2O4S
  • H donors: 2 H acceptors: 3 LogP: 4.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cc(ccc1OC)C(=O)Nc1ncc(s1)Cc1ccc(c(c1)Cl)F
  • InChi: 1S/C20H18ClFN2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-16(22)15(21)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
  • InChiKey: IXAHGCSQQMXJED-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
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
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
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
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
Loa Loa (eye worm) acyl-CoA desaturase 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 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
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
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
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
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
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
Leishmania major stearic acid desaturase, putative 0.0223 0.2641 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.3348 1
Trypanosoma brucei fatty acid desaturase, putative 0.0223 0.2641 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0277 0.3348 0.3348
Schistosoma mansoni hypothetical protein 0.0164 0.1867 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0484 0.1446
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0175 0.0938
Brugia malayi acyl-CoA desaturase 0.0205 0.2405 0.7181
Echinococcus granulosus geminin 0.0164 0.1867 0.5577
Leishmania major fatty-acid desaturase, putative 0.0223 0.2641 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.2405 0.7181
Entamoeba histolytica hypothetical protein 0.0035 0.0175 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.099 0.5302
Entamoeba histolytica hypothetical protein 0.0035 0.0175 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.099 0.2957
Loa Loa (eye worm) hypothetical protein 0.004 0.0242 0.0723
Entamoeba histolytica hypothetical protein 0.0035 0.0175 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0242 0.0723
Trypanosoma cruzi fatty acid desaturase, putative 0.0223 0.2641 1
Schistosoma mansoni hypothetical protein 0.0035 0.0175 0.0938
Echinococcus granulosus survival motor neuron protein 1 0.0277 0.3348 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.099 0.2957
Schistosoma mansoni hypothetical protein 0.0056 0.0459 0.2459
Brugia malayi hypothetical protein 0.0035 0.0175 0.0523
Entamoeba histolytica hypothetical protein 0.0035 0.0175 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.099 0.099
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.099 0.5302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.099 0.5302
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0484 0.1446
Schistosoma mansoni hypothetical protein 0.004 0.0242 0.1296
Brugia malayi hypothetical protein 0.0277 0.3348 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0484 0.1446
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.099 0.2957
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0175 0.0175
Echinococcus multilocularis geminin 0.0164 0.1867 0.1867
Onchocerca volvulus 0.0223 0.2641 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0484 0.1446
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0175 0.0523
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.2405 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.099 0.099
Schistosoma mansoni hypothetical protein 0.0164 0.1867 1
Onchocerca volvulus 0.0056 0.0459 0.1739
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.099 0.2957
Onchocerca volvulus 0.0223 0.2641 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0459 0.1371
Schistosoma mansoni survival motor neuron protein 0.0056 0.0459 0.2459
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.2405 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 14 ug.hr/ml Half life in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
Cmax (ADMET) = 3.6 ug ml-1 Cmax in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
F (ADMET) = 38 % Oral bioavailability in C57BL/6J mouse at 20 mg/kg measured up to 8 hrs ChEMBL. 19540759
IC50 (binding) = 1 nM Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 2 nM Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins ChEMBL. 19540759
IC50 (binding) = 17 nM Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate ChEMBL. 19540759
ID50 (functional) = 2 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) = 2.1 hr Tmax in C57BL/6J mouse at 20 mg/kg, po measured up to 8 hrs ChEMBL. 19540759
Tmax (ADMET) = 1 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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