Detailed information for compound 1736703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.95 | Formula: C24H28ClN3O3
  • H donors: 1 H acceptors: 2 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCC(=O)N1CCC2(CC1)CCN(c1c(O2)cccc1)Cc1cccc(c1)Cl
  • InChi: 1S/C24H28ClN3O3/c1-18(29)26-16-23(30)27-12-9-24(10-13-27)11-14-28(17-19-5-4-6-20(25)15-19)21-7-2-3-8-22(21)31-24/h2-8,15H,9-14,16-17H2,1H3,(H,26,29)
  • InChiKey: ZKORVAPMPFVOJG-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
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
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 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 donovani 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
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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty 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
Onchocerca volvulus 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
Plasmodium berghei stearoyl-CoA 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 donovani stearic 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 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 cruzi fatty acid 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 mexicana stearic 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
Onchocerca volvulus 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
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
Trypanosoma brucei fatty acid desaturase, putative 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
Entamoeba histolytica hypothetical protein 0.0134 0.1644 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0134 0.1644 0.1474
Treponema pallidum uridine phosphorylase (udp) 0.0134 0.1644 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0134 0.1644 0.1644
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0081 0.079 0.079
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0172 0.2279 0.076
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0134 0.1644 0.5
Trypanosoma brucei uridine phosphorylase 0.0134 0.1644 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0134 0.1644 0.5
Toxoplasma gondii phosphorylase family protein 0.0134 0.1644 0.5
Chlamydia trachomatis AMP nucleosidase 0.0134 0.1644 0.5
Brugia malayi MTAP 0.0134 0.1644 0.1133
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0645 1 1
Loa Loa (eye worm) hypothetical protein 0.0511 0.7818 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0134 0.1644 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0086 0.0871 0.2759
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0134 0.1644 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0081 0.079 0.079
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0058 0.0413 0.0413
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0134 0.1644 0.1644
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0134 0.1644 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Leishmania major nucleoside phosphorylase-like protein 0.0134 0.1644 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0081 0.079 0.079
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0058 0.0413 0.0413
Treponema pallidum pfs protein (pfs) 0.0134 0.1644 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0645 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Brugia malayi uridine phosphorylase family protein 0.0134 0.1644 0.1133
Echinococcus multilocularis purine nucleoside phosphorylase 0.0511 0.7818 0.7389
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0134 0.1644 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0051 0.0297 0.0297
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0134 0.1644 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0134 0.1644 0.1644
Schistosoma mansoni purine nucleoside phosphorylase 0.0645 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0134 0.1644 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0172 0.2279 0.076
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0134 0.1644 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0058 0.0413 0.0413
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0134 0.1644 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0114 0.1328 0.1328
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0645 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0511 0.7818 0.7389
Toxoplasma gondii phosphorylase family protein 0.0134 0.1644 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0134 0.1644 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0645 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0511 0.7818 0.7389
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0172 0.2279 0.076
Loa Loa (eye worm) uridine phosphorylase 0.0134 0.1644 0.1474
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0134 0.1644 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0134 0.1644 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0134 0.1644 1
Mycobacterium tuberculosis Hypothetical protein 0.0134 0.1644 0.1644
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0645 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0645 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0134 0.1644 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0134 0.1644 0.1644
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0134 0.1644 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0645 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0645 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0134 0.1644 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0645 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.83 uM Inhibition of rat SCD1 by rat microsomal assay ChEMBL. 23265904

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

No literature references available for this target.

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