Detailed information for compound 1505569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.12 | Formula: C31H41ClN2O6
  • H donors: 1 H acceptors: 4 LogP: 4.49 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)CCC(=O)N(c1ccc(cc1C(c1ccccc1OC)O)Cl)CC(C)(C)C
  • InChi: 1S/C31H41ClN2O6/c1-6-40-30(38)21-15-17-33(18-16-21)27(35)13-14-28(36)34(20-31(2,3)4)25-12-11-22(32)19-24(25)29(37)23-9-7-8-10-26(23)39-5/h7-12,19,21,29,37H,6,13-18,20H2,1-5H3
  • InChiKey: DXYTUUYSXFUKGC-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 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
Leishmania major 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
Leishmania donovani farnesyltransferase, putative 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 cruzi 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
Leishmania braziliensis 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
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 squalene synthase, putative 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
Leishmania mexicana farnesyltransferase, 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
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.3453 0.985 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0428 0.0392 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1564 0.3942 0.3809
Trichomonas vaginalis conserved hypothetical protein 0.0401 0.0307 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0428 0.0392 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0428 0.0392 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.3453 0.985 1
Echinococcus granulosus glycine receptor subunit beta 0.0428 0.0392 1
Echinococcus multilocularis glycine receptor subunit beta 0.0428 0.0392 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.2339 0.6365 0.6348
Loa Loa (eye worm) GABA receptor subunit 0.0373 0.022 0.1438
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.2339 0.6365 0.6348
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0373 0.022 0.1438
Loa Loa (eye worm) hypothetical protein 0.0373 0.022 0.1438
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0428 0.0392 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0428 0.0392 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0428 0.0392 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.1564 0.3942 0.375
Echinococcus granulosus glycine receptor subunit alpha 1 0.0428 0.0392 1
Loa Loa (eye worm) hypothetical protein 0.0428 0.0392 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0428 0.0392 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0428 0.0392 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0428 0.0392 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.3453 0.985 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0428 0.0392 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.2339 0.6365 0.6348
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0428 0.0392 1
Brugia malayi Cation transporter family protein 0.0428 0.0392 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0428 0.0392 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0428 0.0392 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.