TDR Targets

Basic information

Technical information

TDR Targets ID: 1369845
Name: N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-o xoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
MW: 458.552 | Formula: C27H30N4O3
H donors: 1 H acceptors: 4 LogP: 4.32 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)C(N(C(=O)c1ccccn1)c1cccnc1)C(=O)NC1CCCCC1
InChi: 1S/C27H30N4O3/c1-2-34-23-15-13-20(14-16-23)25(26(32)30-21-9-4-3-5-10-21)31(22-11-8-17-28-19-22)27(33)24-12-6-7-18-29-24/h6-8,11-19,21,25H,2-5,9-10H2,1H3,(H,30,32)
InChiKey: KZQRESOBFPZKOY-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

N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxo-ethyl]-N-(3-pyridyl)pyridine-2-carboxamide
N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-pyridyl)-2-pyridinecarboxamide
N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-keto-ethyl]-N-(3-pyridyl)picolinamide
N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxo-ethyl]-N-pyridin-3-yl-pyridine-2-carboxamide
Oprea1_044975
ASN 05440473
MLS000687352
SMR000285055

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
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.2139	0.1612
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.9966	0.9965
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.9966	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.4678	0.4334
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0016	0.2139	0.2052
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.9966	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.2139	0.1612
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.5326	0.616
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.8073	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.0327
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.0327
Schistosoma mansoni	cpg binding protein	0.003	0.4393	0.4331
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.2139	0.1681
Trichomonas vaginalis	helicase, putative	0.0007	0.0525	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Brugia malayi	CXXC zinc finger family protein	0.003	0.4393	0.4856
Echinococcus granulosus	cpg binding protein	0.0031	0.4678	0.4334
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.2139	0.1704
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.2139	0.1612
Schistosoma mansoni	hypothetical protein	0.0016	0.2139	0.2052
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.9966	0.9965
Schistosoma mansoni	cpg binding protein	0.0031	0.4678	0.4619
Echinococcus granulosus	GPCR family 2	0.0016	0.2139	0.1612
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0016	0.2139	0.2052
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.8073	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.2139	0.1612
Schistosoma mansoni	hypothetical protein	0.0035	0.5326	0.5275
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0525	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.5326	0.615
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.2139	0.1704
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.9966	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.2139	0.2052
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.9966	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.9966	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.9966	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.8073	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.9966	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.2139	0.1612
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0634	0.0531
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.2139	0.1681
Loa Loa (eye worm)	hypothetical protein	0.0051	0.8073	1
Schistosoma mansoni	cpg binding protein	0.0031	0.4678	0.4619
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.9966	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.4393	0.4842
Onchocerca volvulus		0.003	0.4393	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 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)	14.7157 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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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

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

ChEMBL: CHEMBL1505459

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1369845