Detailed information for compound 1705416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.656 | Formula: C29H34N2O5S
  • H donors: 1 H acceptors: 3 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H]1CCCN1c1ccc2c(c1)O[C@@H](COCc1ccccc1)CN(S2(=O)=O)[C@H](c1ccccc1)C
  • InChi: 1S/C29H34N2O5S/c1-22(24-11-6-3-7-12-24)31-18-27(21-35-20-23-9-4-2-5-10-23)36-28-17-25(14-15-29(28)37(31,33)34)30-16-8-13-26(30)19-32/h2-7,9-12,14-15,17,22,26-27,32H,8,13,16,18-21H2,1H3/t22-,26-,27+/m0/s1
  • InChiKey: MCGREOMKUHVQQT-WDDWZANVSA-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
Loa Loa (eye worm) hypothetical protein 0.0081 0.0915 0.0883
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0118 0.1382 0.1352
Echinococcus multilocularis cpg binding protein 0.0035 0.0346 0.0337
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0357 0.4369 0.4349
Entamoeba histolytica hexokinase 2 0.0807 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0034 0.0025
Entamoeba histolytica hypothetical protein 0.0027 0.0245 0.0032
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0037 0.0373 0.0364
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0364
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0324 0.0182
Schistosoma mansoni hypothetical protein 0.0357 0.4369 0.4364
Echinococcus granulosus hexokinase 0.0807 1 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0144 0.0112
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0322 0.0289
Onchocerca volvulus 0.0506 0.6238 0.6113
Brugia malayi CXXC zinc finger family protein 0.0033 0.0322 0.029
Brugia malayi Importin beta-1 subunit 0.0033 0.0324 0.0292
Entamoeba histolytica hexokinase 1 0.0807 1 1
Echinococcus multilocularis hexokinase type 2 0.0807 1 1
Trypanosoma brucei hexokinase, putative 0.0807 1 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0213 0.0204
Schistosoma mansoni hypothetical protein 0.0081 0.0915 0.0906
Onchocerca volvulus 0.0807 1 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0213 0.007
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.0373 0.0341
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0695 0.0558
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0245 1
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0324 0.0315
Brugia malayi RNA, U transporter 1 0.0095 0.1095 0.1065
Loa Loa (eye worm) hypothetical protein 0.0257 0.3115 0.3091
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0144 0.0135
Leishmania major hexokinase, putative 0.0807 1 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0144 0.0112
Schistosoma mansoni ran 0.0025 0.0213 0.0204
Schistosoma mansoni cpg binding protein 0.0033 0.0322 0.0313
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0037 0.0373 0.0364
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0286 0.0144
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0144 0.0135
Loa Loa (eye worm) hypothetical protein 0.0257 0.3115 0.3091
Brugia malayi Calcitonin receptor-like protein seb-1 0.0118 0.1382 0.1353
Loa Loa (eye worm) hypothetical protein 0.003 0.0286 0.0253
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0213 0.007
Brugia malayi Hexokinase family protein 0.025 0.3029 0.3006
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0286 0.0144
Leishmania major GTP-binding protein, putative 0.0025 0.0213 0.007
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0034 0.0025
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0286 0.0144
Loa Loa (eye worm) hexokinase 0.0807 1 1
Trypanosoma cruzi hexokinase, putative 0.0807 1 1
Echinococcus multilocularis GPCR, family 2 0.0037 0.0373 0.0364
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0213 0.007
Echinococcus granulosus cpg binding protein 0.0035 0.0346 0.0337
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0144 0.0135
Schistosoma mansoni hexokinase 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.055 0.6791 0.678
Brugia malayi latrophilin 2 splice variant baaae 0.0081 0.0915 0.0885
Brugia malayi hypothetical protein 0.003 0.0286 0.0254
Brugia malayi hexokinase type II 0.0257 0.3115 0.3092
Echinococcus multilocularis hexokinase 0.0807 1 1
Schistosoma mansoni hypothetical protein 0.0014 0.0076 0.0067
Onchocerca volvulus Hexokinase homolog 0.0506 0.6238 0.6113
Loa Loa (eye worm) hexokinase 0.0807 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0144 0.011
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0213 0.0204
Onchocerca volvulus 0.0807 1 1
Echinococcus granulosus GPCR family 2 0.0037 0.0373 0.0364
Schistosoma mansoni importin beta-1 0.0033 0.0324 0.0315
Plasmodium vivax importin-beta 2, putative 0.0033 0.0324 0.0182
Echinococcus multilocularis hexokinase 0.0807 1 1
Trypanosoma brucei hexokinase 0.0807 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.0346 0.0337
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0245 0.0102
Schistosoma mansoni ran 0.0025 0.0213 0.0204
Schistosoma mansoni cpg binding protein 0.0035 0.0346 0.0337
Brugia malayi Hexokinase family protein 0.0506 0.6238 0.6226
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0144 0.0135
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0364
Loa Loa (eye worm) hypothetical protein 0.0118 0.1382 0.1352
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0213 0.007
Loa Loa (eye worm) hypothetical protein 0.0033 0.0324 0.029
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0213 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0324 0.0182
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0037 0.0373 0.0364
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0324 0.0182
Trypanosoma brucei hexokinase 0.0807 1 1
Leishmania major importin beta-1 subunit, putative 0.0027 0.0245 0.0102
Loa Loa (eye worm) hexokinase 0.0506 0.6238 0.6225
Plasmodium falciparum importin beta, putative 0.0033 0.0324 0.0182
Echinococcus granulosus snurportin 1 0.0357 0.4369 0.4364
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0364
Treponema pallidum hexokinase (hxk) 0.0807 1 0.5
Echinococcus granulosus importin subunit beta 1 0.0033 0.0324 0.0315
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.0789 0.0781
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0144 0.0135
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0118 0.1382 0.1353
Brugia malayi hypothetical protein 0.002 0.0151 0.0119
Echinococcus granulosus hexokinase 0.0807 1 1
Trichomonas vaginalis ran, putative 0.0025 0.0213 0.872
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0076 0.0067
Loa Loa (eye worm) hypothetical protein 0.0037 0.0373 0.0339
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0213 0.0181
Leishmania major hexokinase, putative 0.0807 1 1
Echinococcus multilocularis snurportin 1 0.0357 0.4369 0.4364
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0286 0.0144
Brugia malayi Hexokinase family protein 0.0807 1 1
Echinococcus multilocularis hexokinase 0.0807 1 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0076 0.0067
Brugia malayi Latrophilin receptor protein 2 0.0037 0.0373 0.0341
Leishmania major hypothetical protein, conserved 0.003 0.0286 0.0144
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0144 0.0135
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0144 0.0135
Echinococcus granulosus hexokinase 0.0807 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.0373 0.0339
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0286 0.0144
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0245 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0144 0.5
Toxoplasma gondii hexokinase 0.0807 1 1
Onchocerca volvulus 0.0807 1 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0213 0.0179
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0245 1
Trypanosoma cruzi hexokinase, putative 0.0807 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0373 0.0364
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0213 0.007
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0286 0.0144
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0286 0.0144
Plasmodium falciparum hexokinase 0.0807 1 1
Loa Loa (eye worm) hexokinase 0.025 0.3029 0.3005
Plasmodium vivax hexokinase, putative 0.0807 1 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0213 0.007
Echinococcus granulosus hexokinase type 2 0.0807 1 1
Loa Loa (eye worm) hexokinase type II 0.0807 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0037 0.0373 0.0364

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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