TDR Targets

Basic information

Technical information

TDR Targets ID: 1445883
Name: N-(benzoyl)azepane-1-carboxamide
MW: 246.305 | Formula: C14H18N2O2
H donors: 1 H acceptors: 2 LogP: 2.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCCCC1)NC(=O)c1ccccc1
InChi: 1S/C14H18N2O2/c17-13(12-8-4-3-5-9-12)15-14(18)16-10-6-1-2-7-11-16/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,17,18)
InChiKey: RCXGHWBISQQKPP-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-(oxo-phenylmethyl)-1-azepanecarboxamide
N-phenylcarbonylazepane-1-carboxamide
ZINC00081861
Oprea1_425933

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
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0106	0.1255	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0033	0.0307	0.031
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0413	0.5233	0.5285
Onchocerca volvulus		0.0106	0.1255	0.9795
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0772	0.9901	0.9974
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0033	0.0307	0.029
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0772	0.9901	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0772	0.9901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0156	0.0157
Schistosoma mansoni	immunophilin	0.078	1	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0772	0.9901	1
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0772	0.9901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0131	0.0132
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0106	0.1255	0.1267
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0106	0.1255	0.0987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0106	0.1255	0.5
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0772	0.9901	1
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0106	0.1255	0.1267
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0772	0.9901	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0016	0.0079	0.008
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0106	0.1255	1
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0772	0.9901	0.9901
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0772	0.9901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0307	0.031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.002	0.002
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0106	0.1255	1
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0106	0.1255	0.1267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0219	0.0221
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.0977
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0106	0.1255	1
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0106	0.1255	0.1267
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0106	0.1255	0.1267
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0774	0.9927	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0033	0.0307	0.031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0011	0.002	0.002
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.078	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0011	0.002	0.002
Leishmania major	peptidylprolyl isomerase-like protein	0.0772	0.9901	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0413	0.5233	0.5275
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0106	0.1255	0.5
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0014	0.0054	0.0055
Trichomonas vaginalis	fk506-binding protein, putative	0.0106	0.1255	0.1267
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0033	0.0307	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0668	0.8548	0.8633
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0219	0.0221
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0772	0.9901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0106	0.1255	0.1246
Echinococcus multilocularis		0.0106	0.1255	0.1255
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0011	0.002	0.002
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0674	0.862	0.862
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.078	1	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0106	0.1255	0.0987
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0106	0.1255	0.125
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0772	0.9901	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.078	1	1
Loa Loa (eye worm)	hypothetical protein	0.0413	0.5233	0.5285
Onchocerca volvulus		0.0108	0.1281	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0772	0.9901	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0033	0.0307	0.031
Trichomonas vaginalis	conserved hypothetical protein	0.0106	0.1255	0.1267
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0772	0.9901	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0772	0.9901	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0106	0.1255	0.1267
Trypanosoma cruzi	target of rapamycin kinase 3	0.0027	0.0219	0.0202
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0027	0.0219	0.0221
Schistosoma mansoni	hypothetical protein	0.0106	0.1255	0.1255
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0133	0.0135
Loa Loa (eye worm)	FKBP5 protein	0.0772	0.9901	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0011	0.002	0.002
Echinococcus granulosus	FK506 binding protein 2	0.0106	0.1255	0.1255
Trypanosoma brucei	hypothetical protein, conserved	0.0106	0.1255	0.1267
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0033	0.0307	0.0291
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0114	0.1354	0.1354
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0106	0.1255	0.0987
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0772	0.9901	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0011	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Leishmania major	hypothetical protein, conserved	0.001	0.0000082131	0.0000082952
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0106	0.1255	0.0977
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.1267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0307	0.031
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0413	0.5233	0.5261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0133	0.0135
Trichomonas vaginalis	fk506 binding protein, putative	0.0106	0.1255	0.1267
Loa Loa (eye worm)	phosphatidylinositol 3	0.0033	0.0307	0.031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.002	0.002
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0106	0.1255	0.1267
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0674	0.862	0.862
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0244	0.0247
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0011	0.002	0.002
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0033	0.0307	0.0307
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0772	0.9901	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.125
Trichomonas vaginalis	immunophilin, putative	0.0772	0.9901	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0106	0.1255	0.1246
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0027	0.0219	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1255	0.1267
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0033	0.0307	0.0307
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0106	0.1255	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0165	0.0167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Giardia lamblia	Hypothetical protein	0.0106	0.1255	0.0987
Trichomonas vaginalis	conserved hypothetical protein	0.0106	0.1255	0.1267
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0106	0.1255	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0307	0.031
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Trypanosoma brucei	RNA helicase, putative	0.0576	0.7347	0.742
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Echinococcus multilocularis	fk506 binding protein	0.0772	0.9901	0.9901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0108	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0211	0.2613	0.2639
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.1267
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0106	0.1255	0.1267
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0011	0.002	0.002
Schistosoma mansoni	hypothetical protein	0.0576	0.7347	0.7347
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0219	0.0221
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0033	0.0307	0.0291
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0219	0.0221
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0106	0.1255	0.1246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Schistosoma mansoni	immunophilin	0.078	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0772	0.9901	0.9901
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0106	0.1255	0.125
Leishmania major	fk506-binding protein 1-like protein	0.0772	0.9901	1
Leishmania major	C-8 sterol isomerase-like protein	0.0413	0.5233	0.5285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0219	0.0221
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0196	0.0198
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0131	0.0132
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0106	0.1255	0.1255
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.002	0.002
Schistosoma mansoni	fk506 binding protein	0.0106	0.1255	0.1255
Loa Loa (eye worm)	phosphatidylinositol 3	0.0011	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0133	0.0135
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0106	0.1255	0.5
Schistosoma mansoni	immunophilin	0.0674	0.862	0.862
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0106	0.1255	0.125
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0772	0.9901	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0772	0.9901	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0033	0.0307	0.031

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	31.6228 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)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1599051

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 1445883