Detailed information for compound 210230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.395 | Formula: C18H25NO4
  • H donors: 1 H acceptors: 1 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C1NCCC=C1)C(=O)Oc1c(OC)cc(cc1OC)C
  • InChi: 1S/C18H25NO4/c1-5-13(14-8-6-7-9-19-14)18(20)23-17-15(21-3)10-12(2)11-16(17)22-4/h6,8,10-11,13-14,19H,5,7,9H2,1-4H3
  • InChiKey: HXSNICNYKHQFIP-UHFFFAOYSA-N  

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 guanine nucleotide binding protein G(s) subunit 0.0043 0.1067 0.1067
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0501 0.0501
Giardia lamblia Fructose-bisphosphate aldolase 0.0276 0.9855 0.9603
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0022 0.027 0.027
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0652 0.0652
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.028 1 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0078 0.24 0.24
Brugia malayi Pre-SET motif family protein 0.0196 0.6855 0.6855
Loa Loa (eye worm) hypothetical protein 0.0028 0.0501 0.0731
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.1214 0.1214
Loa Loa (eye worm) transcription factor SMAD2 0.0113 0.3692 0.5386
Brugia malayi Pre-SET motif family protein 0.0028 0.0501 0.0501
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.028 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.028 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0078 0.24 0.24
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.028 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0183 0.6357 0.6357
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0087 0.2709 0.2709
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0183 0.6357 0.9274
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0078 0.24 0.24
Loa Loa (eye worm) MH2 domain-containing protein 0.0113 0.3692 0.5386
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1067 0.1067
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.028 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0028 0.0501 0.0501
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0183 0.6357 0.6357
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0022 0.027 0.027
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0043 0.1067 0.1067
Echinococcus multilocularis L aminoadipate semialdehyde 0.0078 0.24 0.24
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.028 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1067 0.1067
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0501 0.0501
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0276 0.9855 0.9851
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.028 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0183 0.6357 0.4737
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0183 0.6352 0.6352
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.028 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0028 0.0501 0.0501
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0501 0.0501
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0135 0.4526 1
Treponema pallidum fructose-bisphosphate aldolase 0.0276 0.9855 0.9851
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0135 0.4526 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.028 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0087 0.2709 0.2709
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0087 0.2709 0.2709
Loa Loa (eye worm) hypothetical protein 0.0078 0.24 0.3502
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0276 0.9855 0.9851
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.1067 0.1067
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0193 0.6728 0.9813
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0087 0.2709 0.2709
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0096 0.3079 0.3079
Loa Loa (eye worm) hypothetical protein 0.0047 0.1214 0.1771
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.1067 0.1067
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0501 0.0501
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0183 0.6352 0.6352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1067 0.1067
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0097 0.3085 0.6614
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.6357 0.9274
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0087 0.2709 0.2709
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0183 0.6352 0.6352
Leishmania major phosphopantetheinyl transferase-like protein 0.0022 0.027 0.027
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0193 0.6728 0.9813
Echinococcus granulosus histone lysine methyltransferase setb 0.0028 0.0501 0.0501
Trichomonas vaginalis set domain proteins, putative 0.0224 0.788 0.6937
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0022 0.027 0.0597
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028 1 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0022 0.027 0.027
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0183 0.6357 0.9274
Trypanosoma brucei hypothetical protein, conserved 0.0022 0.027 0.027
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0028 0.0501 0.0501
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0135 0.4526 0.4374
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0047 0.1214 0.1771
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0183 0.6357 0.4737
Onchocerca volvulus 0.0078 0.24 0.2574
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0652 0.095
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0087 0.2709 0.2709
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0276 0.9855 0.9791
Schistosoma mansoni hypothetical protein 0.0032 0.0652 0.0652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.1067 0.1067
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.028 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.028 1 1
Onchocerca volvulus 0.0224 0.788 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028 1 1
Brugia malayi MH2 domain containing protein 0.0113 0.3692 0.3692
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0022 0.027 0.027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0043 0.1067 0.1557
Plasmodium vivax SET domain protein, putative 0.0028 0.0501 0.0501
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0097 0.3085 0.6816
Brugia malayi Calcitonin receptor-like protein seb-1 0.0047 0.1214 0.1214
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0196 0.6855 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028 1 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.028 1 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0183 0.6352 0.6352
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.028 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0462 0.0462

Activities

Activity type Activity value Assay description Source Reference
HD50 (functional) = 35.1 uM kg-1 Loss of righting reflex following i.v. administration in mice. ChEMBL. 11606122
HD50 (functional) = 35.1 uM kg-1 Loss of righting reflex following i.v. administration in mice. ChEMBL. 11606122
TBPS IC50 (binding) = 17.4 uM Ability to inhibit [35S]-t-butyl-bicyclophosphorothionate binding by 50% to rat whole brain membrane ChEMBL. 11606122
TBPS IC50 (binding) = 17.4 uM Ability to inhibit [35S]-t-butyl-bicyclophosphorothionate binding by 50% to rat whole brain membrane ChEMBL. 11606122

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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