Detailed information for compound 1195499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.442 | Formula: C20H31N2O9P
  • H donors: 3 H acceptors: 4 LogP: 1.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](C(C)C)NP(=O)(Oc1ccc(cc1)C)OC[C@H]1OC(O[C@H]1C(=O)NO)(C)C
  • InChi: 1S/C20H31N2O9P/c1-12(2)16(19(24)27-6)22-32(26,31-14-9-7-13(3)8-10-14)28-11-15-17(18(23)21-25)30-20(4,5)29-15/h7-10,12,15-17,25H,11H2,1-6H3,(H,21,23)(H,22,26)/t15-,16-,17-,32?/m1/s1
  • InChiKey: YVOXBXIQQMRGSK-BDIYVCFVSA-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
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.105 0.0911
Loa Loa (eye worm) calpain family protein 1 0.0045 0.6468 0.6769
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Brugia malayi Latrophilin receptor protein 2 0.0016 0.1833 0.18
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.105 0.0961
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.7908 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0249 0.0103
Schistosoma mansoni thyroid hormone receptor 0.0011 0.105 0.105
Echinococcus multilocularis hypothetical protein 0.0019 0.2367 0.2248
Schistosoma mansoni nuclear receptor 0.0005 0.0153 0.0153
Echinococcus granulosus calpain 0.0019 0.2367 0.2248
Echinococcus granulosus calpain A 0.0019 0.2367 0.2248
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.2367 0.2248
Loa Loa (eye worm) hypothetical protein 0.0063 0.9483 1
Brugia malayi hypothetical protein 0.0006 0.0249 0.0103
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.075 0.0606
Loa Loa (eye worm) hypothetical protein 0.0034 0.4711 0.4886
Echinococcus multilocularis cpg binding protein 0.003 0.4126 0.4035
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.105 0.0911
Trypanosoma brucei calpain-like protein, putative 0.0019 0.2367 0.5
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0153 0.0153
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0153 0.0153
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.2367 0.2367
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.105 0.0911
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0249 0.0103
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.105 0.0961
Brugia malayi calpain 5 0.0019 0.2367 0.2373
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.105 0.0961
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0049 0.7192 0.7544
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.105 0.0911
Brugia malayi nuclear receptor RXR 0.0006 0.0249 0.0103
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.7192 0.7544
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.075 0.0606
Schistosoma mansoni nuclear receptor 0.0005 0.0153 0.0153
Echinococcus multilocularis GPCR, family 2 0.0016 0.1833 0.1706
Schistosoma mansoni hypothetical protein 0.0016 0.1833 0.1833
Loa Loa (eye worm) calpain 0.0019 0.2367 0.2373
Onchocerca volvulus 0.0045 0.6468 1
Brugia malayi calpain family protein 1 0.0063 0.9483 1
Schistosoma mansoni zinc finger protein 0.0005 0.0153 0.0153
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0067 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Echinococcus granulosus FTZ F1 alpha 0.0011 0.105 0.0911
Loa Loa (eye worm) hypothetical protein 0.0016 0.1833 0.18
Trypanosoma brucei kinesin, putative 0.0019 0.2367 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0153 0.0153
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.105 0.0961
Schistosoma mansoni hypothetical protein 0.0016 0.1833 0.1833
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0019 0.2367 0.5
Schistosoma mansoni nuclear hormone receptor 0.0011 0.105 0.105
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.105 0.0961
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.105 0.0961
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.1833 0.18
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.105 0.0961
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0249 0.0103
Echinococcus granulosus calpain 5 0.0019 0.2367 0.2248
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0153 0.0153
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.105 0.0911
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0249 0.0098
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.105 0.0911
Echinococcus multilocularis calpain 5 0.0019 0.2367 0.2248
Onchocerca volvulus 0.0011 0.105 0.142
Brugia malayi nuclear receptor NHR-88 0.0011 0.105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.105 0.0961
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.105 0.0911
Loa Loa (eye worm) histone methyltransferase 0.0009 0.075 0.0639
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.1833 0.1706
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0474 0.0326
Trypanosoma cruzi kinesin, putative 0.0019 0.2367 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.105 0.0961
Schistosoma mansoni coup transcription factor 0.0011 0.105 0.105
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.105 0.0911
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.3868 0.3983
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.105 0.0911
Brugia malayi calpain family protein 1 0.0063 0.9483 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0249 0.0249
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0249 0.0103
Brugia malayi nuclear hormone receptor 0.0011 0.105 0.0961
Brugia malayi hypothetical protein 0.0006 0.0249 0.0103
Leishmania major kinesin, putative 0.0019 0.2367 0.5
Plasmodium vivax calpain, putative 0.0019 0.2367 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.105 0.142
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.1833 0.1706
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.2367 0.2367
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.105 0.0961
Schistosoma mansoni hypothetical protein 0.0016 0.1833 0.1833
Loa Loa (eye worm) hypothetical protein 0.0063 0.9483 1
Schistosoma mansoni calpain (C02 family) 0.0019 0.2367 0.2367
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 1 1
Entamoeba histolytica protein kinase, putative 0.0019 0.2367 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.7192 0.7544
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0474 0.0474
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0376 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0732 0.062
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.105 0.0911
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.105 0.0961
Echinococcus granulosus calpain 7 C02 family 0.0019 0.2367 0.2248
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.105 0.105
Brugia malayi calpain 7 0.0019 0.2367 0.2373
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.105 0.0911
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0474 0.0326
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0006 0.0249 0.0103
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.6468 0.6413
Echinococcus multilocularis calpain A 0.0067 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.8932 0.8932
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.105 0.105
Trypanosoma brucei calpain-like protein, putative 0.0019 0.2367 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0249 0.0103
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.105 0.0961
Brugia malayi CXXC zinc finger family protein 0.0028 0.3868 0.3983
Echinococcus granulosus GPCR family 2 0.0016 0.1833 0.1706
Trypanosoma cruzi kinesin, putative 0.0019 0.2367 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.1833 0.18
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.1833 0.1706
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.105 0.105
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.105 0.105
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.105 0.0961
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.105 0.105
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.105 0.0961
Echinococcus granulosus cpg binding protein 0.003 0.4126 0.4035
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.105 0.142
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.105 0.142
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0474 0.0326
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.105 0.0911
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0006 0.0249 0.0103
Onchocerca volvulus 0.0028 0.3868 0.5883
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.4711 0.4886
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.105 0.0911
Schistosoma mansoni hypothetical protein 0.0034 0.4711 0.4711
Schistosoma mansoni cpg binding protein 0.003 0.4126 0.4126
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.9483 0.9483
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.105 0.0911
Trypanosoma brucei calpain-like protein, putative 0.0019 0.2367 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0249 0.0103
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5
Brugia malayi steroid hormone receptor 0.0011 0.105 0.0961
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.7192 0.7544
Entamoeba histolytica calpain large subunit domain III containing protein 0.0019 0.2367 0.5
Trypanosoma brucei antigen, putative 0.0019 0.2367 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.1833 0.1833
Loa Loa (eye worm) calpain family protein 1 0.0063 0.9483 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0249 0.0098
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.105 0.0961
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.105 0.105
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.2367 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.105 0.0961
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0067 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.105 0.0961
Brugia malayi ecdysteroid receptor 0.0011 0.105 0.0961
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5
Loa Loa (eye worm) calpain 5 0.0019 0.2367 0.2373
Loa Loa (eye worm) hypothetical protein 0.0045 0.6468 0.6769
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.105 0.0911
Schistosoma mansoni cpg binding protein 0.0028 0.3868 0.3868
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.105 0.105
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0376 0.5
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.2367 0.2367
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.105 0.0911
Loa Loa (eye worm) hypothetical protein 0.0045 0.6468 0.6769
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0376 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.105 0.0911
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0474 0.0326
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.105 0.0961
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.105 0.0961
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0249 0.0249
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.105 0.105
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.105 0.105
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.105 0.105
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.2367 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0153 0.0153
Trypanosoma brucei calpain-like protein, putative 0.0019 0.2367 0.5
Echinococcus multilocularis calpain 0.0019 0.2367 0.2248
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.1833 0.1706
Schistosoma mansoni cpg binding protein 0.003 0.4126 0.4126
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.105 0.0961
Trichomonas vaginalis helicase, putative 0.0006 0.0376 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.105 0.0961
Schistosoma mansoni calpain C (C02 family) 0.0019 0.2367 0.2367
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0376 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.15 uM Antitrypanosomal activity against Trypanosoma brucei BS427 after 48 hrs by Alamar blue assay ChEMBL. 20666371

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23 20666371
Trypanosoma brucei gambiense 20666371

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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