Detailed information for compound 1726547

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 694.665 | Formula: C35H39N2O11P
  • H donors: 3 H acceptors: 6 LogP: 3.96 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)OC(C)(C)C)Cc1ccc2c(c1)COP(=O)(O2)O
  • InChi: 1S/C35H39N2O11P/c1-35(2,3)47-31(38)16-14-28(37-34(41)45-20-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27)32(39)36-29(33(40)44-4)18-21-13-15-30-22(17-21)19-46-49(42,43)48-30/h5-13,15,17,27-29H,14,16,18-20H2,1-4H3,(H,36,39)(H,37,41)(H,42,43)/t28-,29-/m0/s1
  • InChiKey: XRIALJZZDIMNHH-VMPREFPWSA-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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, putative 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.01 0.0498 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, putative 0.01 0.0498 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0508 0.4853 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Entamoeba histolytica P-glyco protein 6, putative 0.01 0.0498 0.0498
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0508 0.4853 1
Schistosoma mansoni multidrug resistance protein 0.01 0.0498 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.01 0.0498 1
Brugia malayi ABC transporter family protein 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.007 0.0175 0.351
Entamoeba histolytica P-glycoprotein 5, putative 0.01 0.0498 0.0498
Onchocerca volvulus 0.01 0.0498 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Entamoeba histolytica P-glycoprotein-1 0.01 0.0498 0.0498
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, putative 0.01 0.0498 1
Plasmodium vivax multidrug resistance protein 1, putative 0.01 0.0498 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.01 0.0498 1
Trichomonas vaginalis abcb9, putative 0.01 0.0498 1
Trichomonas vaginalis taga, putative 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, putative 0.01 0.0498 1
Echinococcus multilocularis multidrug resistance protein 1 0.007 0.0175 0.351
Plasmodium falciparum multidrug resistance protein 1 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.01 0.0498 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0508 0.4853 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0099 0.0486 0.9766
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.01 0.0498 1
Schistosoma mansoni multidrug resistance protein 0.01 0.0498 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.01 0.0498 1
Echinococcus granulosus multidrug resistance protein 1 0.007 0.0175 0.351
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0099 0.0486 0.9766
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Echinococcus multilocularis multidrug resistance protein 1 0.01 0.0498 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Schistosoma mansoni multidrug resistance protein 0.01 0.0498 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.01 0.0498 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.01 0.0498 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.01 0.0498 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Echinococcus granulosus multidrug resistance protein 1 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.01 0.0498 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0508 0.4853 0.5
Echinococcus granulosus multidrug resistance protein 1 0.007 0.0175 0.351
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.01 0.0498 1
Trichomonas vaginalis abcb9, putative 0.01 0.0498 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Echinococcus granulosus multidrug resistance protein 1 0.01 0.0498 1
Trichomonas vaginalis abcb9, putative 0.01 0.0498 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0508 0.4853 0.5
Entamoeba histolytica P-glycoprotein-2 0.01 0.0498 0.0498
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Brugia malayi multidrug resistance protein 3 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.01 0.0498 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.01 0.0498 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Loa Loa (eye worm) multidrug resistance protein 3 0.01 0.0498 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.01 0.0498 1
Entamoeba histolytica P-glycoprotein-5 0.01 0.0498 0.0498
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.01 0.0498 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.01 0.0498 0.5
Echinococcus granulosus multidrug resistance protein 1 0.01 0.0498 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0498 1
Entamoeba histolytica P-glycoprotein-2, putative 0.01 0.0498 0.0498
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.01 0.0498 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.01 0.0498 1
Schistosoma mansoni smdr2 0.01 0.0498 1
Entamoeba histolytica P-glycoprotein-2 0.01 0.0498 0.0498
Loa Loa (eye worm) hypothetical protein 0.0099 0.0486 0.9766
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.01 0.0498 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0498 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.01 0.0498 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.01 0.0498 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.01 0.0498 1

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 1.1 Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 10 uM after 1 hr relative to control ChEMBL. 23470190
Inhibition (binding) Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 100 uM after 1 hr ChEMBL. 23470190

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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