TDR Targets

Basic information

Technical information

TDR Targets ID: 1370399
Name: N-[2-(azepane-1-carbonyl)phenyl]-4-methoxyben zamide
MW: 352.427 | Formula: C21H24N2O3
H donors: 1 H acceptors: 2 LogP: 3.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChi: 1S/C21H24N2O3/c1-26-17-12-10-16(11-13-17)20(24)22-19-9-5-4-8-18(19)21(25)23-14-6-2-3-7-15-23/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,24)
InChiKey: GWZPCLGZMTTWOJ-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-(azepane-1-carbonyl)phenyl]-4-methoxy-benzamide
N-[2-(1-azepanyl-oxomethyl)phenyl]-4-methoxybenzamide
N-[2-(azepan-1-ylcarbonyl)phenyl]-4-methoxy-benzamide
ZINC02251620
STOCK2S-35434
BAS 01816816
N-[2-(Azepane-1-carbonyl)-phenyl]-4-methoxy-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Onchocerca volvulus		0.0098	0.2708	0.5
Mycobacterium ulcerans	oxidoreductase	0.0098	0.2708	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0098	0.2708	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	geminin	0.0205	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2708	0.2708
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2708	0.5
Echinococcus granulosus	aldo keto reductase	0.0098	0.2708	0.2098
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2708	0.6273
Leishmania major	aldo-keto reductase-like protein	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2708	0.2708
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.2708	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.7629	0.743
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4144	1
Onchocerca volvulus		0.0098	0.2708	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.4144	0.4144
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0098	0.2708	0.5
Leishmania major	prostaglandin f synthase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	expressed conserved protein	0.0112	0.3651	0.3651
Onchocerca volvulus		0.0098	0.2708	0.5
Onchocerca volvulus		0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2708	0.2708
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.7629	0.7629
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2708	0.6273
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2708	0.6273
Giardia lamblia	Aldose reductase	0.0098	0.2708	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0098	0.2708	0.5
Giardia lamblia	Aldose reductase	0.0098	0.2708	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0098	0.2708	1
Trypanosoma brucei	prostaglandin f synthase	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Onchocerca volvulus		0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2708	0.2708
Echinococcus granulosus	aldo keto reductase	0.0098	0.2708	0.2098
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2708	0.6273
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2708	0.5
Echinococcus granulosus	expressed conserved protein	0.0112	0.3651	0.312
Echinococcus granulosus	hypothetical protein	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.4144	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2708	0.5
Echinococcus granulosus	aldo keto reductase	0.0098	0.2708	0.2098
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2708	0.6273
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.4144	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.4144	0.3654
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2708	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2708	0.5
Toxoplasma gondii	aldose reductase, putative	0.0098	0.2708	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2708	0.6273
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Echinococcus multilocularis	aldehyde reductase	0.007	0.0772	0.0772
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.4269	0.2141
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2708	0.2098
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2708	0.2708
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2708	0.5
Onchocerca volvulus		0.0098	0.2708	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7308 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	58.4789 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory)	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: CHEMBL1499132

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 1370399