Detailed information for compound 1241446

Basic information

Technical information
  • TDR Targets ID: 1241446
  • Name: oxalic acid; N-(pyridin-2-ylmethyl)adamantan- 1-amine
  • MW: 332.394 | Formula: C18H24N2O4
  • H donors: 3 H acceptors: 5 LogP: 0.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(nc1)CNC12CC3CC(C2)CC(C1)C3.OC(=O)C(=O)O
  • InChi: 1S/C16H22N2.C2H2O4/c1-2-4-17-15(3-1)11-18-16-8-12-5-13(9-16)7-14(6-12)10-16;3-1(4)2(5)6/h1-4,12-14,18H,5-11H2;(H,3,4)(H,5,6)
  • InChiKey: IRDQKYQFNOACSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • oxalic acid; N-(2-pyridylmethyl)adamantan-1-amine
  • oxalic acid; N-(2-pyridylmethyl)-1-adamantanamine
  • 1-adamantyl-(2-pyridylmethyl)amine; oxalic acid
  • ethanedioic acid; N-(pyridin-2-ylmethyl)adamantan-1-amine
  • MLS000856136
  • SMR000282881

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-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
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus carbonic anhydrase 0.0201 0.1312 0.4405
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.2622 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0394 0.2978 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0414 0.3147 0.349
Schistosoma mansoni carbonic anhydrase 0.0299 0.2156 0.7031
Loa Loa (eye worm) carbonic anhydrase 3 0.0394 0.2978 1
Echinococcus multilocularis carbonic anhydrase 0.0201 0.1312 0.4405
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Loa Loa (eye worm) hypothetical protein 0.0201 0.1312 0.3993
Schistosoma mansoni carbonic anhydrase 0.0201 0.1312 0.3981
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Echinococcus granulosus carbonic anhydrase 0.0201 0.1312 0.4405
Echinococcus granulosus carbonic anhydrase II 0.0394 0.2978 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0201 0.1312 0.3116
Brugia malayi Pre-SET motif family protein 0.0251 0.1745 0.4907
Trichomonas vaginalis conserved hypothetical protein 0.1208 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.1185 0.3978
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Schistosoma mansoni jumonji domain containing protein 0.0163 0.098 0.2783
Trypanosoma brucei carbonic anhydrase-like protein 0.0394 0.2978 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0201 0.1312 0.3981
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0394 0.2978 1
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.0558 0.1872
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0201 0.1312 0.3116
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0394 0.2978 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0394 0.2978 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0201 0.1312 0.3981
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1745 0.5556
Leishmania major carbonic anhydrase-like protein 0.0394 0.2978 1
Mycobacterium ulcerans carbonic anhydrase 0.0299 0.2156 0.1988
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Leishmania major carbonic anhydrase family protein, putative 0.0299 0.2156 0.7031
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.0558 0.1273
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0299 0.2156 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0201 0.1312 0.3116
Onchocerca volvulus 0.0286 0.2045 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0394 0.2978 1
Echinococcus multilocularis carbonic anhydrase II 0.0394 0.2978 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.021 0.0705
Loa Loa (eye worm) hypothetical protein 0.0201 0.1312 0.3993
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0394 0.2978 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1049 0.8625 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0558 0.1256
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.1185 0.3978
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0201 0.1312 0.3116
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.2622 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Brugia malayi jmjC domain containing protein 0.0186 0.1185 0.2591
Echinococcus granulosus carbonic anhydrase 0.0201 0.1312 0.4405
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0201 0.1312 0.3116
Trichomonas vaginalis conserved hypothetical protein 0.1208 1 1
Toxoplasma gondii hypothetical protein 0.0201 0.1312 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1065 0.1016
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.014 0.0781 0.0678
Echinococcus multilocularis carbonic anhydrase 0.0201 0.1312 0.4405
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0394 0.2978 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2622 0.0725
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.0558 0.1872
Echinococcus multilocularis carbonic anhydrase 0.0201 0.1312 0.4405
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2622 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0254 0.1771 0.1856
Loa Loa (eye worm) hypothetical protein 0.0079 0.0261 0.0205
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0558 0.1256
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1065 0.0873
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.021 0.0705
Schistosoma mansoni carbonic anhydrase-related 0.0201 0.1312 0.3981
Mycobacterium leprae Probable transmembrane transport protein 0.0254 0.1771 0.6477
Schistosoma mansoni hypothetical protein 0.0201 0.1312 0.3981
Loa Loa (eye worm) hypothetical protein 0.0201 0.1312 0.3993
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2622 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0201 0.1312 0.3993
Plasmodium falciparum carbonic anhydrase 0.0201 0.1312 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 109.69 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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