Detailed information for compound 1502119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.53 | Formula: C30H37Cl2FN2O5
  • H donors: 1 H acceptors: 4 LogP: 5.25 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCC(=O)N(c1ccc(cc1C(c1cccc(c1Cl)F)O)Cl)CC(C)(C)C
  • InChi: 1S/C30H37Cl2FN2O5/c1-5-40-29(39)19-8-7-15-34(17-19)25(36)13-14-26(37)35(18-30(2,3)4)24-12-11-20(31)16-22(24)28(38)21-9-6-10-23(33)27(21)32/h6,9-12,16,19,28,38H,5,7-8,13-15,17-18H2,1-4H3
  • InChiKey: VNAOHMJBQQCCHF-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 farnesyl-diphosphate farnesyltransferase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania major squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania mexicana farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania donovani farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania infantum squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania braziliensis squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470

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
Giardia lamblia Rrm3p helicase 0.0139 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.022 0.0236
Mycobacterium ulcerans phytoene synthase, CrtB 0.0094 0.122 0.1091
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0038 0.0144 0.0699
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0038 0.0144 0.0699
Trypanosoma brucei squalene synthase, putative 0.0303 0.5175 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0139 0.2067 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0139 0.2067 1
Entamoeba histolytica hypothetical protein, conserved 0.0139 0.2067 1
Echinococcus multilocularis Squalene phytoene synthase 0.0094 0.122 0.59
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0557 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0139 0.2067 0.3822
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0139 0.2067 0.3822
Onchocerca volvulus 0.0236 0.3911 1
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0094 0.122 0.1091
Trypanosoma cruzi squalene synthase, putative 0.0303 0.5175 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0038 0.0144 0.0699
Trypanosoma cruzi phytoene synthase, putative 0.0094 0.122 0.2137
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0557 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0557 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0557 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0557 1 1
Brugia malayi Pre-SET motif family protein 0.0207 0.3367 1
Trypanosoma cruzi squalene synthase, putative 0.0303 0.5175 1
Trichomonas vaginalis set domain proteins, putative 0.0236 0.3911 0.2324
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.3367 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.022 0.0236
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0139 0.2067 0.3822
Trichomonas vaginalis hypothetical protein 0.0557 1 1
Leishmania major hypothetical protein, conserved 0.0094 0.122 0.2137
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0144 0.0429
Leishmania major squalene synthase, putative 0.0303 0.5175 1
Schistosoma mansoni hypothetical protein 0.0139 0.2067 1
Schistosoma mansoni dihydropteridine reductase 0.0038 0.0144 0.0699
Echinococcus granulosus Squalene phytoene synthase 0.0094 0.122 0.59
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0139 0.2067 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0038 0.0144 0.0699
Plasmodium falciparum enoyl-acyl carrier reductase 0.0557 1 1
Schistosoma mansoni hypothetical protein 0.0094 0.122 0.59
Loa Loa (eye worm) hypothetical protein 0.0094 0.122 0.3336
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0139 0.2067 0.3822
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0094 0.122 0.2854
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0557 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.022 0.0655
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0139 0.2067 0.3822
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0144 0.0429
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0139 0.2067 0.3822
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0139 0.2067 0.3822
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.022 0.0655

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28 nM Inhibition of squalene synthase ChEMBL. 21353782

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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