TDR Targets

Basic information

Technical information

TDR Targets ID: 1337319
Name: 4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)be nzamide
MW: 374.454 | Formula: C19H22N2O4S
H donors: 2 H acceptors: 4 LogP: 2.75 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
InChi: 1S/C19H22N2O4S/c22-17-7-5-6-16(14-17)20-19(23)15-8-10-18(11-9-15)26(24,25)21-12-3-1-2-4-13-21/h5-11,14,22H,1-4,12-13H2,(H,20,23)
InChiKey: FYNHEYOJJSVLLB-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

4-(1-azepanylsulfonyl)-N-(3-hydroxyphenyl)benzamide
AP-866/42031496
ZINC00645252

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	prostaglandin f synthase	0.034	1	1
Echinococcus granulosus	aldo keto reductase	0.034	1	1
Leishmania major	prostaglandin f synthase, putative	0.034	1	1
Loa Loa (eye worm)	oxidoreductase	0.034	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0098	0.1517	0.5
Onchocerca volvulus		0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.034	1	1
Echinococcus multilocularis	aldo keto reductase	0.034	1	1
Loa Loa (eye worm)	oxidoreductase	0.034	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0098	0.1517	0.1517
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Entamoeba histolytica	aldose reductase, putative	0.034	1	1
Echinococcus granulosus	aldehyde reductase	0.0241	0.6541	0.6541
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0174	0.0174
Echinococcus granulosus	voltage gated potassium channel subunit	0.0098	0.1517	0.1517
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Echinococcus multilocularis	aldo keto reductase	0.034	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0174	0.0174
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0098	0.1517	0.1517
Toxoplasma gondii	aldose reductase, putative	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.034	1	1
Onchocerca volvulus		0.034	1	1
Schistosoma mansoni	aldo-keto reductase	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0098	0.1517	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.034	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0098	0.1517	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Onchocerca volvulus		0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.034	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0098	0.1517	0.5
Onchocerca volvulus		0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Entamoeba histolytica	aldose reductase, putative	0.034	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0098	0.1517	0.1517
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0174	0.0174
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0174	0.0174
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.034	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.034	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.034	1	1
Loa Loa (eye worm)	oxidoreductase	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0098	0.1517	0.1517
Echinococcus granulosus	aldo keto reductase	0.034	1	1
Schistosoma mansoni	potassium channel beta	0.0098	0.1517	0.1517
Echinococcus granulosus	hypothetical protein	0.034	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.034	1	1
Schistosoma mansoni	pol-related	0.034	1	1
Loa Loa (eye worm)	oxidoreductase	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.034	1	1
Entamoeba histolytica	aldose reductase, putative	0.034	1	1
Loa Loa (eye worm)	oxidoreductase	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.034	1	1
Echinococcus multilocularis	aldo keto reductase	0.034	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.034	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0098	0.1517	0.1517
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Giardia lamblia	Aldose reductase	0.034	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Loa Loa (eye worm)	hypothetical protein	0.034	1	1
Echinococcus granulosus	aldo keto reductase	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0241	0.6541	0.5922
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.034	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.034	1	1
Schistosoma mansoni	aldo-keto reductase	0.034	1	1
Trypanosoma cruzi	aldo-keto reductase	0.034	1	1
Echinococcus multilocularis	aldehyde reductase	0.0241	0.6541	0.6541
Leishmania major	aldo-keto reductase-like protein	0.034	1	1
Giardia lamblia	Aldose reductase	0.034	1	0.5
Onchocerca volvulus		0.034	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.034	1	1
Onchocerca volvulus		0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.034	1	1
Echinococcus multilocularis	aldo keto reductase	0.034	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.034	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.034	1	1
Mycobacterium ulcerans	oxidoreductase	0.034	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No 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)	13.1154 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)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	79.4328 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: CHEMBL1432320

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 1337319