Detailed information for compound 116045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 823.104 | Formula: C18H16Au2Cl2O4P2
  • H donors: 0 H acceptors: 0 LogP: 5.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cl[Au]=P(c1ccco1)(c1ccco1)CCP(=[Au]Cl)(c1ccco1)c1ccco1
  • InChi: 1S/C18H16O4P2.2Au.2ClH/c1-5-15(19-9-1)23(16-6-2-10-20-16)13-14-24(17-7-3-11-21-17)18-8-4-12-22-18;;;;/h1-12H,13-14H2;;;2*1H/q;2*+1;;/p-2
  • InChiKey: BPQCCIDSAGMIAA-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis bmru protein, putative 0.0083 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0083 0 0.5
Leishmania major hypothetical protein, conserved 0.0083 0 0.5
Trichomonas vaginalis bmru protein, putative 0.0083 0 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0083 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0083 0 0.5
Leishmania major diacylglycerol kinase, putative 0.0083 0 0.5
Trypanosoma brucei Sphingosine kinase 0.0083 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0083 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.0083 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0 0.5
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0083 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0083 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0083 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0083 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0083 0 0.5
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0083 0 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0083 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0183 0.0492 0.0492
Schistosoma mansoni sphingoid long chain base kinase 0.2125 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0083 0 0.5
Mycobacterium tuberculosis Conserved protein 0.2125 1 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0083 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0083 0 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0083 0 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0083 0 0.5
Schistosoma mansoni sphingosine kinase A B 0.2125 1 1
Onchocerca volvulus Ceramide kinase 1 homolog 0.0083 0 0.5
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0083 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.2125 1 1
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0083 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0183 0.0492 1
Echinococcus multilocularis sphingosine kinase 1 0.2125 1 1
Trichomonas vaginalis sphingosine kinase, putative 0.0083 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.0083 0 0.5
Leishmania major sphingosine kinase A, B, putative 0.0083 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0083 0 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.0083 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2125 1 1
Leishmania major diacylglycerol kinase-like protein 0.0083 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0083 0 0.5
Onchocerca volvulus 0.0083 0 0.5
Leishmania major hypothetical protein, conserved 0.0083 0 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0083 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2125 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17 uM In vitro cytotoxicity against murine B16 melanoma cells ChEMBL. 3681888
MTD (functional) = 5 uM kg-1 Maximally tolerated dose was measured after ip administration of compound, 24 hr after tumor implantation. ChEMBL. 3681888

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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