Detailed information for compound 982516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.448 | Formula: C23H24N2O4
  • H donors: 1 H acceptors: 4 LogP: 4.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(C(C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
  • InChi: 1S/C23H24N2O4/c1-16-14-17(2)25-22(24-16)29-20(21(26)27)23(15-28-3,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,20H,15H2,1-3H3,(H,26,27)
  • InChiKey: BBPCWVWFLOJZKI-UHFFFAOYSA-N  


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
Schistosoma mansoni multidrug resistance protein 0.0053 0.0185 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0459 0.4923 1
Onchocerca volvulus 0.0053 0.0185 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0185 1
Brugia malayi ABC transporter family protein 0.0053 0.0185 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0185 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0053 0.0185 0.005
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0136 0.7339
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0185 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0185 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0053 0.0185 1
Trichomonas vaginalis abcb9, putative 0.0053 0.0185 1
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0185 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0185 1
Trichomonas vaginalis abcb9, putative 0.0053 0.0185 1
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Trichomonas vaginalis taga, putative 0.0053 0.0185 1
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0185 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0459 0.4923 1
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0048 0.0136 0.7339
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0052 0.0179 0.9639
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0185 1
Echinococcus multilocularis multidrug resistance protein 1 0.0053 0.0185 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Echinococcus multilocularis multidrug resistance protein 1 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0185 1
Schistosoma mansoni multidrug resistance protein 0.0053 0.0185 1
Entamoeba histolytica P-glycoprotein-1 0.0053 0.0185 0.005
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0053 0.0185 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0053 0.0185 0.005
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0136 0.7339
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0185 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0052 0.0179 0.9639
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0053 0.0185 1
Schistosoma mansoni multidrug resistance protein 0.0053 0.0185 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0459 0.4923 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis abcb9, putative 0.0053 0.0185 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0459 0.4923 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0185 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Entamoeba histolytica P-glycoprotein-5 0.0053 0.0185 0.005
Brugia malayi multidrug resistance protein 3 0.0053 0.0185 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0136 0.7339
Plasmodium falciparum multidrug resistance protein 1 0.0053 0.0185 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0459 0.4923 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0136 0.7339
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0053 0.0185 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Schistosoma mansoni smdr2 0.0053 0.0185 1
Echinococcus granulosus sphingomyelin synthase protein 1 0.0048 0.0136 0.7339
Entamoeba histolytica P-glyco protein 6, putative 0.0053 0.0185 0.005
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0185 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0179 0.8643
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0053 0.0185 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0185 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0185 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0185 1
Trichomonas vaginalis hypothetical protein 0.0048 0.0136 0.7339
Loa Loa (eye worm) multidrug resistance protein 3 0.0053 0.0185 1
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0185 1
Entamoeba histolytica P-glycoprotein-2 0.0053 0.0185 0.005
Loa Loa (eye worm) hypothetical protein 0.0053 0.0185 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0185 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0053 0.0185 1
Entamoeba histolytica P-glycoprotein-2 0.0053 0.0185 0.005
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0053 0.0185 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0185 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0136 0.7339
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0185 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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