Detailed information for compound 1320147

Basic information

Technical information
  • TDR Targets ID: 1320147
  • Name: 2-(cyclooctylamino)-1-phenylethanol; oxalic a cid
  • MW: 337.411 | Formula: C18H27NO5
  • H donors: 4 H acceptors: 5 LogP: 1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(c1ccccc1)CNC1CCCCCCC1.OC(=O)C(=O)O
  • InChi: 1S/C16H25NO.C2H2O4/c18-16(14-9-5-4-6-10-14)13-17-15-11-7-2-1-3-8-12-15;3-1(4)2(5)6/h4-6,9-10,15-18H,1-3,7-8,11-13H2;(H,3,4)(H,5,6)
  • InChiKey: GGTLIGBXKVJQNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(cyclooctylamino)-1-phenyl-ethanol; oxalic acid
  • 2-(cyclooctylamino)-1-phenyl-ethanol; ethanedioic acid
  • MLS001006847
  • SMR000384407
  • T0520-0627

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.1169 0.1169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.5508 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4345 0.732
Echinococcus multilocularis carboxylesterase 5A 0.0611 1 1
Loa Loa (eye worm) carboxylesterase 0.0103 0.1169 0.1169
Echinococcus multilocularis acetylcholinesterase 0.0611 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Onchocerca volvulus 0.0103 0.1169 0.269
Echinococcus granulosus acetylcholinesterase 0.0611 1 1
Echinococcus granulosus acetylcholinesterase 0.0611 1 1
Echinococcus granulosus carboxylesterase 5A 0.0611 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Loa Loa (eye worm) carboxylesterase 0.0103 0.1169 0.1169
Echinococcus multilocularis geminin 0.0178 0.2461 0.2461
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0103 0.1169 0.1169
Onchocerca volvulus 0.0103 0.1169 0.269
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0282 0.0282
Brugia malayi Carboxylesterase family protein 0.0103 0.1169 0.1169
Echinococcus multilocularis BC026374 protein (S09 family) 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0282 0.0282
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Schistosoma mansoni acetylcholinesterase 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0611 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.237 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.5508 0.5
Onchocerca volvulus 0.0103 0.1169 0.269
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Brugia malayi Pre-SET motif family protein 0.0251 0.3742 0.3742
Echinococcus multilocularis para nitrobenzyl esterase 0.0103 0.1169 0.1169
Loa Loa (eye worm) acetylcholinesterase 1 0.0611 1 1
Brugia malayi hypothetical protein 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0611 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.5508 0.5
Schistosoma mansoni hypothetical protein 0.0178 0.2461 0.2461
Echinococcus multilocularis neuroligin 0.0103 0.1169 0.1169
Echinococcus granulosus BC026374 protein S09 family 0.0103 0.1169 0.1169
Onchocerca volvulus 0.0286 0.4345 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.5508 0.5
Echinococcus multilocularis acetylcholinesterase 0.0611 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.237 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Onchocerca volvulus 0.0103 0.1169 0.269
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Echinococcus granulosus geminin 0.0178 0.2461 0.2461
Schistosoma mansoni BC026374 protein (S09 family) 0.0103 0.1169 0.1169
Brugia malayi Carboxylesterase family protein 0.0103 0.1169 0.1169
Loa Loa (eye worm) carboxylesterase 0.0611 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0103 0.1169 0.1169
Onchocerca volvulus 0.0103 0.1169 0.269
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.1169 0.1169
Brugia malayi Carboxylesterase family protein 0.0103 0.1169 0.1169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1
Echinococcus granulosus neuroligin 0.0103 0.1169 0.1169
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.237 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0282 0.0282
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Echinococcus granulosus para nitrobenzyl esterase 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0052 0.0282 0.0282
Schistosoma mansoni neuroligin 3 (S09 family) 0.0103 0.1169 0.1169
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.1169 0.1169
Loa Loa (eye worm) hypothetical protein 0.0103 0.1169 0.1169
Brugia malayi Carboxylesterase family protein 0.0103 0.1169 0.1169
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0178 0.2461 0.2461
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3742 0.3742
Loa Loa (eye worm) hypothetical protein 0.0611 1 1
Brugia malayi Carboxylesterase family protein 0.0611 1 1
Schistosoma mansoni gliotactin 0.0103 0.1169 0.1169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5508 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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