Detailed information for compound 149159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.364 | Formula: C24H14O6
  • H donors: 0 H acceptors: 4 LogP: 4.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1=Cc2c3C=C(OC(=O)C)C(=O)c4c3c(c3c2c(C1=O)ccc3)ccc4
  • InChi: 1S/C24H14O6/c1-11(25)29-19-9-17-18-10-20(30-12(2)26)24(28)16-8-4-6-14(22(16)18)13-5-3-7-15(21(13)17)23(19)27/h3-10H,1-2H3
  • InChiKey: IFTQYKVVRKVJRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0025 0 0.5
Echinococcus granulosus sphingosine kinase 1 0.0633 0.9671 0.9671
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0025 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0025 0 0.5
Brugia malayi Abnormal catecholamine distribution protein 1 0.0188 0.2599 0.2599
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0025 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0654 1 1
Schistosoma mansoni vesicular amine transporter 0.0188 0.2599 0.2599
Echinococcus multilocularis vesicular acetylcholine transporter 0.0654 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0022 0.0022
Trichomonas vaginalis bmru protein, putative 0.0025 0 0.5
Echinococcus granulosus synaptic vesicular amine transporter 0.0188 0.2599 0.2599
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0654 1 1
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0188 0.2599 0.2599
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0025 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0025 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0633 0.9671 1
Leishmania major C-8 sterol isomerase-like protein 0.036 0.5335 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.036 0.5335 0.5335
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.036 0.5335 0.5335
Trichomonas vaginalis sphingosine kinase, putative 0.0025 0 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0654 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0654 1 1
Schistosoma mansoni sphingoid long chain base kinase 0.0633 0.9671 0.9671
Echinococcus multilocularis sphingosine kinase 1 0.0633 0.9671 0.9671
Mycobacterium ulcerans hypothetical protein 0.0633 0.9671 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.036 0.5335 1
Trichomonas vaginalis sphingosine kinase, putative 0.0025 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0025 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0025 0 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0633 0.9671 0.9671
Trypanosoma cruzi C-8 sterol isomerase, putative 0.036 0.5335 1
Trichomonas vaginalis bmru protein, putative 0.0025 0 0.5
Schistosoma mansoni sphingosine kinase A B 0.0633 0.9671 0.9671
Loa Loa (eye worm) hypothetical protein 0.0184 0.2535 0.2535
Trichomonas vaginalis diacylglycerol kinase, putative 0.0025 0 0.5
Echinococcus multilocularis synaptic vesicular amine transporter 0.0188 0.2599 0.2599
Plasmodium vivax diacylglycerol kinase, putative 0.0025 0 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0025 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0633 0.9671 1
Plasmodium vivax diacylglycerol kinase, putative 0.0025 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0022 0.0022

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.05 mg ml-1 Cytotoxic concentration of the compound against RPMI-7951 tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.36 mg ml-1 Cytotoxic concentration of the compound against P388 tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.36 mg ml-1 Cytotoxic concentration of the compound against P388 tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.54 mg ml-1 Cytotoxic concentration of the compound against KB tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.54 mg ml-1 Cytotoxic concentration of the compound against KB tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.56 mg ml-1 Cytotoxic concentration of the compound against HCT-8 tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.56 mg ml-1 Cytotoxic concentration of the compound against HCT-8 tumor cells. ChEMBL. 1379638
ED50 (functional) = 0.68 mg ml-1 Cytotoxic concentration of the compound against TE-671 tumor cells. ChEMBL. 1379638
ED50 (functional) = 3.84 mg ml-1 Cytotoxic concentration of the compound against A-549 tumor cells. ChEMBL. 1379638
ED50 (functional) = 3.84 mg ml-1 Cytotoxic concentration of the compound against A-549 tumor cells. ChEMBL. 1379638
PKC (binding) = 82 uM Inhibition of protein kinase C(PKC) ChEMBL. 1379638
PKC (binding) = 82 uM Inhibition of protein kinase C(PKC) ChEMBL. 1379638

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

No external resources registered 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.