TDR Targets

Basic information

Technical information

TDR Targets ID: 1444917
Name: 3-(azepan-1-ylsulfonyl)-4-chlorobenzoic acid
MW: 317.788 | Formula: C13H16ClNO4S
H donors: 1 H acceptors: 4 LogP: 2.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCCC1)Cl
InChi: 1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)
InChiKey: BXTRTBOJIIUKFA-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

3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid
3-(1-azepanylsulfonyl)-4-chlorobenzoic acid
Oprea1_659808
MLS000054980
SMR000065787

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0733	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.049	0.3621	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Onchocerca volvulus		0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Onchocerca volvulus		0.0733	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.049	0.3621	0.3621
Brugia malayi	Cathepsin L-like precursor	0.0733	1	1
Loa Loa (eye worm)	fibroinase	0.0733	1	1
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Entamoeba histolytica	cysteine proteinase 1, putative	0.0377	0.0644	0.0644
Brugia malayi	Cathepsin L-like cysteine proteinase	0.049	0.3621	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0377	0.0644	0.0644
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0733	1	1
Toxoplasma gondii	cathepsin CPL	0.0733	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Onchocerca volvulus		0.0733	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Leishmania major	cysteine peptidase A (CPA)	0.0733	1	0.5
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0377	0.0644	0.0644
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Loa Loa (eye worm)	hypothetical protein	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.049	0.3621	0.3621
Onchocerca volvulus	Cathepsin F homolog	0.0733	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Brugia malayi	Cathepsin L-like precursor	0.049	0.3621	0.3182
Onchocerca volvulus		0.0733	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0733	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0733	1	1
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Loa Loa (eye worm)	ctsf protein	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.0644	0.0644
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.0644	0.0644
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Brugia malayi	cathepsin L-like precursor	0.049	0.3621	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Brugia malayi	Cathepsin L-like precursor	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.0644	0.0644
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0733	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Plasmodium vivax	vivapain-2	0.0733	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0377	0.0644	0.0644
Echinococcus multilocularis	cathepsin L cysteine protease	0.0733	1	1
Onchocerca volvulus		0.0733	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0733	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Plasmodium vivax	vivapain-2	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0733	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0377	0.0644	0.0644
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0733	1	1
Onchocerca volvulus		0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.049	0.3621	0.3621
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0733	1	1
Brugia malayi	Cathepsin L-like precursor	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Echinococcus multilocularis	cysteine protease	0.0733	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0733	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Echinococcus granulosus	cathepsin l1	0.049	0.3621	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Echinococcus multilocularis	cysteine protease	0.0733	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0733	1	1
Loa Loa (eye worm)	cysteine protease	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0733	1	1
Echinococcus granulosus	cathepsin l1	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Brugia malayi	Cathepsin L-like precursor	0.0733	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0733	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0733	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Leishmania major	cathepsin L-like protease	0.0733	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.049	0.3621	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.049	0.3621	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0733	1	1
Entamoeba histolytica	cysteine protease, putative	0.0377	0.0644	0.0644
Entamoeba histolytica	cysteine proteinase, putative	0.0733	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 19.9054 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	25.929 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 WRN Helicase. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1596970

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 1444917