TDR Targets

Basic information

Technical information

TDR Targets ID: 1322738
Name: 4-(azepan-1-ylsulfonyl)-N-(2-fluorophenyl)-1- methylpyrrole-2-carboxamide
MW: 379.449 | Formula: C18H22FN3O3S
H donors: 1 H acceptors: 3 LogP: 2.28 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(cn1C)S(=O)(=O)N1CCCCCC1)Nc1ccccc1F
InChi: 1S/C18H22FN3O3S/c1-21-13-14(26(24,25)22-10-6-2-3-7-11-22)12-17(21)18(23)20-16-9-5-4-8-15(16)19/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,23)
InChiKey: AICYSHSTTMDMGY-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-(azepan-1-ylsulfonyl)-N-(2-fluorophenyl)-1-methyl-pyrrole-2-carboxamide
4-(1-azepanylsulfonyl)-N-(2-fluorophenyl)-1-methyl-2-pyrrolecarboxamide
G636-2415
NCGC00132389-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0155	0.2416	0.3162
Brugia malayi	Steroid receptor seven-up type 2	0.0329	0.7641	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0329	0.7641	0.763
Echinococcus multilocularis	ecdysone induced protein 78C	0.0329	0.7641	0.763
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0155	0.2416	0.3162
Brugia malayi	ecdysteroid receptor	0.0329	0.7641	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0155	0.2416	0.238
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0329	0.7641	0.763
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0329	0.7641	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0155	0.2416	0.238
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0329	0.7641	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0047	0.0062
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0329	0.7641	0.763
Schistosoma mansoni	retinoic acid receptor RXR	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor E75	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2976	0.3894
Brugia malayi	ecdysone receptor	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2976	0.3894
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Loa Loa (eye worm)	steroid hormone receptor	0.0329	0.7641	1
Brugia malayi	nuclear receptor RXR	0.0155	0.2416	0.3162
Brugia malayi	hypothetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	DR-78	0.0155	0.2416	0.3162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0329	0.7641	1
Schistosoma mansoni	nuclear hormone receptor	0.0155	0.2416	0.312
Brugia malayi	hypothetical protein	0.0155	0.2416	0.3162
Schistosoma mansoni	nuclear hormone receptor	0.0155	0.2416	0.312
Brugia malayi	Nuclear hormone receptor-like 1	0.0174	0.2976	0.3894
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0329	0.7641	0.763
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0047	0.0062
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0329	0.7641	0.763
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0047	0.0062
Schistosoma mansoni	nuclear receptor	0.0155	0.2416	0.312
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0329	0.7641	0.763
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0155	0.2416	0.312
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0329	0.7641	1
Brugia malayi	nuclear hormone receptor	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2976	0.3894
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0155	0.2416	0.3162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0329	0.7641	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0155	0.2416	0.3162
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0155	0.2416	0.238
Schistosoma mansoni	nuclear hormone receptor	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0174	0.2976	0.3894
Schistosoma mansoni	nuclear receptor nhr-48	0.0155	0.2416	0.312
Brugia malayi	nuclear hormone receptor	0.0155	0.2416	0.3162
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0329	0.7641	0.763
Onchocerca volvulus	Protein ultraspiracle homolog	0.0329	0.7641	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0329	0.7641	1
Onchocerca volvulus	Bile acid receptor homolog	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0155	0.2416	0.238
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0329	0.7641	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0329	0.7641	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0329	0.7641	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0329	0.7641	0.763
Brugia malayi	photoreceptor-specific nuclear receptor	0.0329	0.7641	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0329	0.7641	0.763
Brugia malayi	nuclear receptor RXR	0.0174	0.2976	0.3894
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Schistosoma mansoni	coup transcription factor	0.0329	0.7641	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0329	0.7641	0.763
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2976	0.3894
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0174	0.2976	0.3894
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0329	0.7641	0.763
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0155	0.2416	0.238
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0047	0.0062
Schistosoma mansoni	thyroid hormone receptor	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Schistosoma mansoni	zinc finger protein	0.0155	0.2416	0.312
Schistosoma mansoni	nuclear receptor	0.0155	0.2416	0.312
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0329	0.7641	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0329	0.7641	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0329	0.7641	1
Brugia malayi	RNA binding protein	0.0076	0.0047	0.0062
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0174	0.2976	0.3856
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0155	0.2416	0.238
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0329	0.7641	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0329	0.7641	0.763
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0329	0.7641	1
Brugia malayi	TAR-binding protein	0.0076	0.0047	0.0062
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0329	0.7641	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0155	0.2416	0.238
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0329	0.7641	1
Brugia malayi	nuclear receptor NHR-88	0.0155	0.2416	0.3162
Schistosoma mansoni	RAR-like nuclear receptor	0.0329	0.7641	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0174	0.2976	0.2942
Brugia malayi	nuclear receptor NHR-88	0.0329	0.7641	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0155	0.2416	0.238
Echinococcus granulosus	nuclear receptor nhr 48	0.0155	0.2416	0.238
Brugia malayi	Nuclear hormone receptor E75	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Brugia malayi	Nuclear hormone receptor-like 1	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus granulosus	FTZ F1 alpha	0.0329	0.7641	0.763
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0155	0.2416	0.238
Brugia malayi	tailless protein	0.0155	0.2416	0.3162
Echinococcus multilocularis	tumor protein p63	0.0408	1	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0329	0.7641	0.763
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0329	0.7641	1
Onchocerca volvulus		0.0329	0.7641	1
Brugia malayi	hypothetical protein	0.0174	0.2976	0.3894
Brugia malayi	orphan nuclear receptor NR2E1	0.0155	0.2416	0.3162
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0329	0.7641	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0174	0.2976	0.3856
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0329	0.7641	0.763
Brugia malayi	conserved hypotetical protein	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus granulosus	ecdysone induced protein 78C	0.0329	0.7641	0.763
Brugia malayi	nuclear receptor NHR-67	0.0155	0.2416	0.3162
Loa Loa (eye worm)	hypothetical protein	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0329	0.7641	1
Schistosoma mansoni	thyroid hormone receptor	0.0329	0.7641	1
Echinococcus multilocularis	FTZ F1 alpha	0.0329	0.7641	0.763
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0329	0.7641	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0155	0.2416	0.238
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0155	0.2416	0.3162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0329	0.7641	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0329	0.7641	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0155	0.2416	0.3162
Brugia malayi	hypothetical protein	0.0174	0.2976	0.3894
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0155	0.2416	0.312
Loa Loa (eye worm)	hypothetical protein	0.0155	0.2416	0.3162
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0174	0.2976	0.2942
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0329	0.7641	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2976	0.3894
Brugia malayi	steroid hormone receptor	0.0329	0.7641	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0155	0.2416	0.238

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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: CHEMBL1436197

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 1322738