TDR Targets

Basic information

Technical information

TDR Targets ID: 1319232
Name: 2,6-bis(hydroxy-pyridin-2-ylmethyl)-4-methylc yclohexan-1-one
MW: 326.39 | Formula: C19H22N2O3
H donors: 2 H acceptors: 5 LogP: 1.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC1CC(C(c2ccccn2)O)C(=O)C(C1)C(c1ccccn1)O
InChi: 1S/C19H22N2O3/c1-12-10-13(18(23)15-6-2-4-8-20-15)17(22)14(11-12)19(24)16-7-3-5-9-21-16/h2-9,12-14,18-19,23-24H,10-11H2,1H3
InChiKey: AHKMRDPUGQRUPR-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2,6-bis[hydroxy-(2-pyridyl)methyl]-4-methyl-cyclohexan-1-one
2,6-bis[hydroxy-(2-pyridyl)methyl]-4-methyl-1-cyclohexanone
2,6-bis(hydroxy-pyridin-2-yl-methyl)-4-methyl-cyclohexan-1-one
SMR000022488
ChemDiv2_002492
2,6-bis[hydroxy(pyridin-2-yl)methyl]-4-methylcyclohexanone
MLS000086625

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	MH1 domain containing protein	0.0051	0.0287	0.0287
Echinococcus granulosus	GPCR family 2	0.0232	0.2577	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0453	0.0727
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0083	0.0694	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.016	0.167	1
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0258	0.2903	0.2903
Brugia malayi	hypothetical protein	0.011	0.1035	0.1035
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0453	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0732	0.891	0.891
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0453	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0308	0.0308
Loa Loa (eye worm)	MH1 domain-containing protein	0.0051	0.0287	0.0287
Brugia malayi	N-terminal motif family protein	0.0539	0.6463	0.6463
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0083	0.0694	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0232	0.2577	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0453	0.0171
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0105	0.0973	0.2994
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0105	0.0973	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0694	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0694	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0732	0.891	0.891
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0148	0.1513	0.1513
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0453	0.0171
Schistosoma mansoni	hypothetical protein	0.0232	0.2577	0.2357
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0694	0.1778
Loa Loa (eye worm)	hypothetical protein	0.0539	0.6463	0.6463
Onchocerca volvulus		0.0258	0.2903	0.344
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0083	0.0694	0.2833
Brugia malayi	Smad1	0.0051	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.011	0.1035	0.1035
Brugia malayi	Probable ClpP-like protease	0.016	0.167	0.167
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0453	0.0171
Onchocerca volvulus		0.0148	0.1513	0.0879
Brugia malayi	MH2 domain containing protein	0.0051	0.0287	0.0287
Brugia malayi	LBP/BPI	0.011	0.1035	0.1035
Brugia malayi	TAR-binding protein	0.0064	0.0453	0.0453
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0694	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0232	0.2577	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.167	0.167
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0453	0.0453
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0539	0.6463	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0453	0.0453
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0258	0.2903	0.2903
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.016	0.167	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0148	0.1513	0.1513
Schistosoma mansoni	hypothetical protein	0.0232	0.2577	0.2357
Echinococcus granulosus	peptidase Clp S14 family	0.0105	0.0973	0.2994
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0453	0.0171
Onchocerca volvulus		0.0148	0.1513	0.0879
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.016	0.167	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.016	0.167	0.6042
Schistosoma mansoni	hypothetical protein	0.0501	0.5979	0.586
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0083	0.0694	0.0419
Toxoplasma gondii	isocitrate dehydrogenase	0.0083	0.0694	0.2833
Loa Loa (eye worm)	MH2 domain-containing protein	0.0745	0.9064	0.9064
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.016	0.167	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0453	0.0171
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0105	0.0973	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0694	0.1778
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0148	0.1513	0.1513
Schistosoma mansoni	hypothetical protein	0.0232	0.2577	0.2357
Schistosoma mansoni	peptidase Clp (S14 family)	0.016	0.167	0.1424
Loa Loa (eye worm)	glutaminase	0.0819	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0232	0.2577	0.2577
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0148	0.1513	0.1513
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0232	0.2577	0.2577
Onchocerca volvulus		0.0258	0.2903	0.344
Onchocerca volvulus		0.0258	0.2903	0.344
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0148	0.1513	0.1513
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.016	0.167	0.5
Onchocerca volvulus		0.0258	0.2903	0.344
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1513	0.1513
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.016	0.167	0.6042
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0258	0.2903	0.2903
Loa Loa (eye worm)	Smad1	0.0051	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1513	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1513	0.1513
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1513	0.1513
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.016	0.167	1
Brugia malayi	MH2 domain containing protein	0.0051	0.0287	0.0287
Loa Loa (eye worm)	transcription factor SMAD2	0.0745	0.9064	0.9064
Brugia malayi	Isocitrate dehydrogenase	0.0083	0.0694	0.0694
Brugia malayi	hypothetical protein	0.0052	0.0308	0.0308
Schistosoma mansoni	hypothetical protein	0.0232	0.2577	0.2357
Loa Loa (eye worm)	hypothetical protein	0.011	0.1035	0.1035
Brugia malayi	hypothetical protein	0.0148	0.1513	0.1513
Loa Loa (eye worm)	MH2 domain-containing protein	0.0051	0.0287	0.0287
Brugia malayi	hypothetical protein	0.0034	0.0073	0.0073
Echinococcus multilocularis	GPCR, family 2	0.0232	0.2577	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0083	0.0694	0.0694
Loa Loa (eye worm)	hypothetical protein	0.011	0.1035	0.1035
Brugia malayi	RNA binding protein	0.0064	0.0453	0.0453
Onchocerca volvulus		0.0258	0.2903	0.344
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0453	0.0727
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0105	0.0973	0.4744
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.016	0.167	1
Onchocerca volvulus		0.0258	0.2903	0.344
Echinococcus multilocularis	isocitrate dehydrogenase	0.0083	0.0694	0.1778
Mycobacterium ulcerans	glutaminase	0.0819	1	1
Onchocerca volvulus		0.0258	0.2903	0.344
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0083	0.0694	0.1778
Loa Loa (eye worm)	hypothetical protein	0.0232	0.2577	0.2577
Brugia malayi	Latrophilin receptor protein 2	0.0232	0.2577	0.2577
Loa Loa (eye worm)	glutaminase 2	0.0819	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0232	0.2577	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0232	0.2577	1
Brugia malayi	isocitrate dehydrogenase	0.0083	0.0694	0.0694
Toxoplasma gondii	isocitrate dehydrogenase	0.0083	0.0694	0.2833
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1513	0.1513
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0055	0.0343	0.0257
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0732	0.891	0.891
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0083	0.0694	0.2833
Loa Loa (eye worm)	hypothetical protein	0.0501	0.5979	0.5979
Brugia malayi	MH2 domain containing protein	0.0745	0.9064	0.9064
Schistosoma mansoni	glutaminase	0.0819	1	1
Brugia malayi	hypothetical protein	0.0148	0.1513	0.1513
Trichomonas vaginalis	glutaminase, putative	0.0819	1	1
Toxoplasma gondii	hypothetical protein	0.0055	0.0343	0.0257
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0055	0.0343	0.0257
Brugia malayi	MH1 domain containing protein	0.0051	0.0287	0.0287
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.016	0.167	1
Onchocerca volvulus		0.0258	0.2903	0.344
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0694	0.1778
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0732	0.891	0.891
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0258	0.2903	0.2903
Brugia malayi	latrophilin 2 splice variant baaae	0.0501	0.5979	0.5979
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0083	0.0694	0.1778
Loa Loa (eye worm)	hypothetical protein	0.0258	0.2903	0.2903
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.016	0.167	0.5
Loa Loa (eye worm)	hypothetical protein	0.011	0.1035	0.1035

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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

ChEMBL: CHEMBL1450452

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1319232