Detailed information for compound 159419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 242.291 | Formula: C12H20NO4+
  • H donors: 4 H acceptors: 3 LogP: 0.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(c(c1)O)O)C[NH2+]C(C)C
  • InChi: 1S/C12H19NO4/c1-8(2)13-6-9(14)7-17-10-3-4-11(15)12(16)5-10/h3-5,8-9,13-16H,6-7H2,1-2H3/p+1/t9-/m0/s1
  • InChiKey: BTOQOGYPRARWDT-VIFPVBQESA-O  


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 Basic leucine zipper (bZIP) transcription 0.0036 0.0019 0.0000077638
Echinococcus granulosus o acyltransferase membrane bound domain 0.0136 0.0186 0.0167
Trichomonas vaginalis set domain proteins, putative 0.0489 0.0781 1
Entamoeba histolytica vacuolar protein sorting 26 0.0136 0.0186 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0808 0.1317 0.1297
Entamoeba histolytica hypothetical protein 0.0136 0.0186 1
Brugia malayi Glycosylation related protein 12, isoform 0.0159 0.0224 0.0224
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0808 0.1317 0.8734
Toxoplasma gondii hypothetical protein 0.0136 0.0186 0.0868
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0061 0.0042
Leishmania major diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Brugia malayi GNT-I family protein 0.0467 0.0744 0.0744
Schistosoma mansoni survival motor neuron protein 0.0051 0.0043 0.0024
Loa Loa (eye worm) hypothetical protein 0.0136 0.0186 0.0163
Brugia malayi hypothetical protein 0.0248 0.0376 0.0376
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0916 0.1499 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.5967 1 1
Brugia malayi diacylglycerol acyltransferase family protein 0.0916 0.1499 0.1499
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Brugia malayi Bromodomain containing protein 0.0076 0.0085 0.0085
Leishmania major diacylglycerol acyltransferase, putative 0.0916 0.1499 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0043 0.0043
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0059 0.0041
Brugia malayi MBOAT family protein 0.0136 0.0186 0.0186
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0061 0.0042
Loa Loa (eye worm) hypothetical protein 0.5967 1 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Entamoeba histolytica hypothetical protein, conserved 0.0136 0.0186 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0007
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Onchocerca volvulus 0.0489 0.0781 0.5067
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0059 0.0041
Schistosoma mansoni sterol O-acyltransferase 1 0.0136 0.0186 0.0167
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0136 0.0186 1
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Loa Loa (eye worm) hypothetical protein 0.0136 0.0186 0.0163
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0916 0.1499 0.1479
Brugia malayi diacylglycerol acyltransferase 0.0808 0.1317 0.1317
Leishmania major diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0136 0.0186 0.0167
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0136 0.0186 0.0167
Schistosoma mansoni hypothetical protein 0.0203 0.0299 0.0281
Loa Loa (eye worm) hypothetical protein 0.0467 0.0744 0.0723
Echinococcus multilocularis survival motor neuron protein 1 0.0248 0.0376 0.0358
Schistosoma mansoni hypothetical protein 0.0136 0.0186 0.0167
Schistosoma mansoni hypothetical protein 0.0051 0.0043 0.0024
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0136 0.0186 0.0167
Treponema pallidum alginate O-acetylation protein (algI) 0.0136 0.0186 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0808 0.1317 0.1301
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Brugia malayi MBOAT family protein 0.0136 0.0186 0.0186
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.009 0.0072
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0808 0.1317 0.1301
Echinococcus granulosus o acyltransferase membrane bound domain 0.0136 0.0186 0.0167
Loa Loa (eye worm) hypothetical protein 0.0136 0.0186 0.0163
Echinococcus multilocularis geminin 0.0172 0.0247 0.0228
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0808 0.1317 0.5
Brugia malayi Bromodomain containing protein 0.0039 0.0023 0.0023
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0136 0.0186 0.0167
Loa Loa (eye worm) hypothetical protein 0.0159 0.0224 0.0202
Loa Loa (eye worm) hhat protein 0.0136 0.0186 0.0163
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0467 0.0744 0.0727
Echinococcus granulosus alpha 13 mannosyl glycoprotein 0.0467 0.0744 0.0727
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0136 0.0186 0.0167
Brugia malayi hypothetical protein 0.0036 0.0019 0.0019
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Loa Loa (eye worm) hhat protein 0.0136 0.0186 0.0163
Loa Loa (eye worm) hypothetical protein 0.0041 0.0027 0.0004
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0808 0.1317 0.1301
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0136 0.0186 0.0167
Trichomonas vaginalis conserved hypothetical protein 0.021 0.0311 0.2102
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0136 0.0186 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0808 0.1317 0.8734
Brugia malayi Hhat protein 0.0136 0.0186 0.0186
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Toxoplasma gondii diacylglycerol acyltransferase 0.0203 0.0299 0.1654
Echinococcus granulosus geminin 0.0172 0.0247 0.0228
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0136 0.0186 0.0167
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0136 0.0186 0.0167
Loa Loa (eye worm) hypothetical protein 0.0079 0.009 0.0068
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0057 0.0039
Onchocerca volvulus 0.0062 0.0061 0.0127
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0136 0.0186 0.0167
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0136 0.0186 1
Toxoplasma gondii hypothetical protein 0.0134 0.0184 0.0852
Brugia malayi MBOAT family protein 0.0136 0.0186 0.0186
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0136 0.0186 0.0167
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0136 0.0186 0.0163
Loa Loa (eye worm) MBOAT family protein 0.0136 0.0186 0.0163
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.5967 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0061 0.0042
Loa Loa (eye worm) hypothetical protein 0.0672 0.1089 0.1068
Mycobacterium ulcerans hypothetical protein 0.0203 0.0299 0.5
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0916 0.1499 1
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0203 0.0299 0.0281
Loa Loa (eye worm) hypothetical protein 0.0072 0.0078 0.0055
Onchocerca volvulus 0.0136 0.0186 0.0983
Loa Loa (eye worm) hypothetical protein 0.0136 0.0186 0.0163
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0136 0.0186 0.0167
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0203 0.0299 0.0281
Echinococcus granulosus histone lysine methyltransferase setb 0.0079 0.009 0.0072
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0808 0.1317 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0136 0.0186 0.0167
Loa Loa (eye worm) MBOAT family protein 0.0136 0.0186 0.0163
Toxoplasma gondii dgat2l1-prov protein 0.0916 0.1499 1
Loa Loa (eye worm) MBOAT family protein 0.0136 0.0186 0.0163
Echinococcus granulosus survival motor neuron protein 1 0.0248 0.0376 0.0358
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.009 0.0072
Echinococcus granulosus sterol O acyltransferase 1 0.0136 0.0186 0.0167
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0136 0.0186 0.0167
Schistosoma mansoni hypothetical protein 0.0172 0.0247 0.0228
Toxoplasma gondii Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 0.0159 0.0224 0.1135
Toxoplasma gondii mono- or diacylglycerol acyltransferase 0.0203 0.0299 0.1654
Loa Loa (eye worm) hypothetical protein 0.0248 0.0376 0.0354
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.043 0.0681 0.0659
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0916 0.1499 0.1483
Schistosoma mansoni zinc finger protein 0.0136 0.0186 0.0167
Brugia malayi MBOAT family protein 0.0136 0.0186 0.0186
Echinococcus multilocularis sterol O acyltransferase 1 0.0136 0.0186 0.0167
Schistosoma mansoni bromodomain containing protein 0.0064 0.0065 0.0047
Loa Loa (eye worm) hypothetical protein 0.0467 0.0744 0.0723
Schistosoma mansoni hypothetical protein 0.0172 0.0247 0.0228
Brugia malayi Pre-SET motif family protein 0.0062 0.0061 0.0061
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0136 0.0186 0.0167
Echinococcus granulosus o acyltransferase membrane bound domain 0.0136 0.0186 0.0167
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0079 0.009 0.0072
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0136 0.0186 0.0167
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0916 0.1499 1
Brugia malayi MBOAT family protein 0.0136 0.0186 0.0186
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0136 0.0186 0.0167
Echinococcus multilocularis alpha 1,3 mannosyl glycoprotein 0.0467 0.0744 0.0727
Brugia malayi Pre-SET motif family protein 0.043 0.0681 0.0681
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.5967 1 1
Onchocerca volvulus 0.0916 0.1499 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0019 0.0000077638
Leishmania major hypothetical protein, unknown function,protein, unknown function 0.0203 0.0299 0.0861
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0203 0.0299 0.0861
Trichomonas vaginalis conserved hypothetical protein 0.0344 0.0537 0.5907

Activities

Activity type Activity value Assay description Source Reference
Delta G (binding) = -9.13 Free energy of binding to turkey erythrocyte beta receptor ChEMBL. 3005570

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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