Detailed information for compound 322646

Basic information

Technical information
  • TDR Targets ID: 322646
  • Name: 9-[4-(4-benzamido-1-oxo-2,6-dioxa-1$l^{5}-pho sphacyclohex-1-yl)butyl]-N-(2,2,2-trifluoroet hyl)fluorene-9-carboxamide
  • MW: 586.539 | Formula: C30H30F3N2O5P
  • H donors: 2 H acceptors: 3 LogP: 4.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccccc1)NC1COP(=O)(OC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2
  • InChi: 1S/C30H30F3N2O5P/c31-30(32,33)20-34-28(37)29(25-14-6-4-12-23(25)24-13-5-7-15-26(24)29)16-8-9-17-41(38)39-18-22(19-40-41)35-27(36)21-10-2-1-3-11-21/h1-7,10-15,22H,8-9,16-20H2,(H,34,37)(H,35,36)
  • InChiKey: YKZYGMDFAKDXSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-[4-(4-benzamido-1-oxo-2,6-dioxa-1$l^{5}-phosphacyclohex-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9-fluorenecarboxamide
  • 9-[4-(4-benzamido-1-keto-2,6-dioxa-1$l^{5}-phosphacyclohex-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microsomal triglyceride transfer protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861
Echinococcus multilocularis microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Schistosoma japonicum hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
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 leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1518 1 0.5
Echinococcus granulosus thymidylate synthase 0.1518 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.1518 1 0.5
Echinococcus multilocularis thymidylate synthase 0.1518 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1518 1 0.5
Onchocerca volvulus 0.1518 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1518 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1518 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0722 0 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1518 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1518 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1518 1 1
Loa Loa (eye worm) thymidylate synthase 0.1518 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1518 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1518 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -12 % Percentage change in serum HDL cholesterol in male hamster after 3-day treatment at 15 mpk ChEMBL. 15380200
ED50 (functional) = 23 nM inhibitory activity against secretion of lipoproteins apoB and apoA1 from human HepG2 cell lines ChEMBL. 15380200
ED50 (functional) = 23 nM inhibitory activity against secretion of lipoproteins apoB and apoA1 from human HepG2 cell lines ChEMBL. 15380200
IC50 (functional) = 11 nM In vitro inhibitory concentration against human Microsomal triglyceride transfer protein ChEMBL. 15380200
IC50 (functional) = 11 nM In vitro inhibitory concentration against human Microsomal triglyceride transfer protein ChEMBL. 15380200

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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