Detailed information for compound 1753794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.699 | Formula: C35H38N4O6
  • H donors: 3 H acceptors: 3 LogP: 4.89 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@@H](C)[C@@H](CN(Cc2ccc3c(c2)OCO3)C)Oc2c(C1=O)cc(cc2)NC(=O)Nc1cccc2c1cccc2)C
  • InChi: 1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,33-/m1/s1
  • InChiKey: MDVGURPVGABTFV-SOTYFPCESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
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
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.027 0.0576 0.0576
Schistosoma mansoni hypothetical protein 0.0185 0.0367 0.0367
Onchocerca volvulus 0.41 1 1
Brugia malayi Serine carboxypeptidase S28 family protein 0.0188 0.0375 0.0375
Schistosoma mansoni sodium/chloride dependent transporter 0.0696 0.1625 0.1625
Toxoplasma gondii kinesin motor domain-containing protein 0.0164 0.0316 0.1943
Trypanosoma brucei C-8 sterol isomerase, putative 0.226 0.5473 1
Schistosoma mansoni kinesin eg-5 0.0164 0.0316 0.0316
Brugia malayi Serine protease Z688.6 precursor 0.0041 0.0013 0.0013
Echinococcus granulosus sodium and chloride dependent glycine 0.0696 0.1625 0.1625
Schistosoma mansoni lipoxygenase 0.0128 0.0228 0.0228
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Brugia malayi hypothetical protein 0.0696 0.1625 0.1625
Brugia malayi hypothetical protein 0.033 0.0724 0.0724
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0041 0.0013 1
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0233 0.0233
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0696 0.1625 0.1625
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0188 0.0375 0.0375
Brugia malayi Serine protease Z688.6 precursor 0.0041 0.0013 0.0013
Onchocerca volvulus 0.0291 0.0628 0.0615
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0696 0.1625 0.1625
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0233 0.0233
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0041 0.0013 0.0025
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0307 0.0307
Schistosoma mansoni sodium/chloride dependent transporter 0.41 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0041 0.0013 0.0426
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Onchocerca volvulus 0.0093 0.0141 0.0127
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Brugia malayi Kinesin motor domain containing protein 0.0164 0.0316 0.0316
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0041 0.0013 0.0025
Leishmania major C-8 sterol isomerase-like protein 0.226 0.5473 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0188 0.0375 0.0375
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0696 0.1625 0.1625
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0696 0.1625 0.1625
Toxoplasma gondii hypothetical protein 0.0696 0.1625 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.027 0.0576 0.0576
Onchocerca volvulus 0.0696 0.1625 0.1614
Schistosoma mansoni alpha-glucosidase 0.0138 0.0252 0.0252
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0696 0.1625 0.1625
Giardia lamblia Kinesin-5 0.0164 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.226 0.5473 0.5473
Loa Loa (eye worm) hypothetical protein 0.41 1 1
Entamoeba histolytica kinesin, putative 0.0164 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.027 0.0576 0.0576
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0307 0.0307
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Echinococcus granulosus geminin 0.0185 0.0367 0.0367
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Echinococcus multilocularis expressed protein 0.0406 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Schistosoma mansoni alpha-glucosidase 0.0138 0.0252 0.0252
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Onchocerca volvulus 0.033 0.0724 0.0711
Schistosoma mansoni sodium-dependent amino acid transporter 0.0696 0.1625 0.1625
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0041 0.0013 0.0025
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0041 0.0013 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Echinococcus multilocularis geminin 0.0185 0.0367 0.0367
Brugia malayi MH2 domain containing protein 0.013 0.0233 0.0233
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0696 0.1625 0.1625
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.226 0.5473 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0696 0.1625 0.1625
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0228 0.0228
Echinococcus granulosus expressed protein 0.0406 0.0912 0.0912
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0041 0.0013 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0696 0.1625 1
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.0307 0.0307
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0041 0.0013 0.0013
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0041 0.0013 0.0426
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0628 0.0628
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0696 0.1625 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0041 0.0013 0.0426
Loa Loa (eye worm) kinesin-like protein KLP2 0.0164 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.033 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Schistosoma mansoni lipoxygenase 0.009 0.0133 0.0133
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0696 0.1625 0.1625
Brugia malayi NNMT/PNMT/TEMT family protein 0.027 0.0576 0.0576
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0033 0.0033
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0696 0.1625 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0696 0.1625 0.1625
Schistosoma mansoni hypothetical protein 0.1098 0.2614 0.2614
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0696 0.1625 0.1625
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0884 0.2089 0.2089
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0013 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0696 0.1625 0.1625
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.41 1 1
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Echinococcus granulosus sodium and chloride dependent glycine 0.0696 0.1625 0.1625
Plasmodium vivax amine transporter, putative 0.0696 0.1625 1
Echinococcus multilocularis kinesin family 1 0.1262 0.3017 0.3017
Onchocerca volvulus 0.0696 0.1625 0.1614
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0696 0.1625 0.1625
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Plasmodium falciparum amino acid transporter, putative 0.0696 0.1625 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.0041 0.0013 0.0013
Plasmodium vivax hypothetical protein, conserved 0.0696 0.1625 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0041 0.0013 0.0013
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0041 0.0013 0.0083
Loa Loa (eye worm) hypothetical protein 0.41 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0041 0.0013 0.0013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0185 0.0367 0.0367
Toxoplasma gondii hypothetical protein 0.0696 0.1625 1
Onchocerca volvulus 0.0696 0.1625 0.1614
Echinococcus granulosus kinesin family 1 0.1262 0.3017 0.3017
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0696 0.1625 0.1625
Echinococcus multilocularis serotonin transporter 0.41 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0013 1
Brugia malayi Pax transcription factor protein 2 0.0291 0.0628 0.0628
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.1155 0.2755 0.2755
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0188 0.0375 0.0375
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0696 0.1625 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0188 0.0375 0.0375
Echinococcus multilocularis sodium and chloride dependent glycine 0.0696 0.1625 0.1625
Loa Loa (eye worm) serotonin transporter b 0.41 1 1
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.0188 0.0375 0.0375
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0696 0.1625 0.1625
Plasmodium falciparum transporter, putative 0.0696 0.1625 1
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.0307 0.0307
Echinococcus multilocularis sodium and chloride dependent glycine 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.41 1 1
Loa Loa (eye worm) hypothetical protein 0.0696 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.0188 0.0375 0.0375
Brugia malayi ERG2 and Sigma1 receptor like protein 0.226 0.5473 0.5473
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0033 0.0033
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0041 0.0013 1
Echinococcus granulosus serotonin transporter 0.41 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0049 0.0033 0.0033
Loa Loa (eye worm) solute carrier family 6 member 4 0.41 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.41 1 0.5
Loa Loa (eye worm) norepinephrine transporter 0.41 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0696 0.1625 0.1625

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 18.49 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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