TDR Targets

Basic information

Technical information

TDR Targets ID: 1333114
Name: 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)ben zoic acid
MW: 364.395 | Formula: C21H20N2O4
H donors: 1 H acceptors: 4 LogP: 3.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(c(c1)N1C(=O)c2c(C1=O)cccc2)N1CCCCCC1
InChi: 1S/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27)
InChiKey: JAYGKMIHWHHFSG-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-yl)-3-(1,3-dioxoisoindolin-2-yl)benzoic acid
4-(1-azepanyl)-3-(1,3-dioxo-2-isoindolinyl)benzoic acid
4-(azepan-1-yl)-3-(1,3-diketoisoindolin-2-yl)benzoic acid
MLS000113945
SMR000109835

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Homo sapiens	v-ets avian erythroblastosis virus E26 oncogene homolog	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Brugia malayi	Fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947
Loa Loa (eye worm)	fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947
Schistosoma japonicum	ko:K09435 transcriptional regulator ERG, putative	Get druggable targets OG5_131947	All targets in OG5_131947
Schistosoma mansoni	ets-related	Get druggable targets OG5_131947	All targets in OG5_131947
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

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
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0066	0.168	0.1491
Loa Loa (eye worm)	TAR-binding protein	0.0125	0.3536	0.3389
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.3364	0.3213
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0046	0.1054	0.2509
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0088	0.2363	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.8411	0.8375
Brugia malayi	hypothetical protein	0.0035	0.0698	0.0487
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0125	0.3536	0.3389
Trypanosoma cruzi	metallo- peptidase, Clan M- Family M48	0.0076	0.1997	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0088	0.2363	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0698	0.1437
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0058	0.141	1
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.0076	0.1997	0.1997
Trichomonas vaginalis	glutaminase, putative	0.033	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	0.5
Brugia malayi	MH2 domain containing protein	0.012	0.3364	0.3213
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2363	0.2189
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	0.2363
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.3536	0.3389
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	0.2363
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.3536	0.3389
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1215	0.2995
Leishmania major	CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48	0.0076	0.1997	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1215	0.1015
Schistosoma mansoni	farnesylated-protein converting enzyme 1 (M48 family)	0.0076	0.1997	0.1815
Echinococcus granulosus	tar DNA binding protein	0.0125	0.3536	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.003	0.0549	0.2325
Brugia malayi	RNA recognition motif domain containing protein	0.0125	0.3536	0.3389
Brugia malayi	Ets-domain containing protein	0.0087	0.2352	0.2178
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	1
Loa Loa (eye worm)	peptidase family M48 containing protein	0.0076	0.1997	0.1815
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Brugia malayi	hypothetical protein	0.0046	0.1054	0.085
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1953	0.177
Echinococcus granulosus	GA binding protein alpha chain	0.0087	0.2352	0.6428
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0698	0.0487
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0698	0.1437
Loa Loa (eye worm)	fli-1 protein	0.0265	0.7964	0.7917
Brugia malayi	TAR-binding protein	0.0125	0.3536	0.3389
Brugia malayi	Peptidase family M48 containing protein	0.0076	0.1997	0.1815
Schistosoma mansoni	glutaminase	0.033	1	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0046	0.1054	0.2509
Toxoplasma gondii	hypothetical protein	0.003	0.0549	0.1528
Loa Loa (eye worm)	glutaminase	0.033	1	1
Brugia malayi	follicle stimulating hormone receptor	0.028	0.8411	0.8375
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0389	0.0389
Echinococcus multilocularis	tar DNA binding protein	0.0125	0.3536	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.003	0.0549	0.1528
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1215	0.1015
Echinococcus granulosus	caax prenyl protease 1	0.0076	0.1997	0.5357
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0088	0.2363	0.646
Trypanosoma cruzi	CAAX prenyl protease 1, putative	0.0076	0.1997	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Echinococcus multilocularis	caspase 2	0.0066	0.168	0.4399
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.0076	0.1997	0.1997
Brugia malayi	Ets-domain containing protein	0.0087	0.2352	0.2178
Entamoeba histolytica	CAAX prenyl protease, putative	0.0076	0.1997	1
Schistosoma mansoni	hypothetical protein	0.0046	0.1054	0.085
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.3364	0.3213
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.3536	0.3389
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Echinococcus granulosus	caspase 2	0.0066	0.168	0.4399
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1215	0.1015
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0088	0.2363	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0698	0.0487
Loa Loa (eye worm)	glutaminase 2	0.033	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1054	0.085
Schistosoma mansoni	peptidase Clp (S14 family)	0.0088	0.2363	0.2189
Schistosoma mansoni	gabp alpha	0.0087	0.2352	0.2178
Brugia malayi	RNA binding protein	0.0125	0.3536	0.3389
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0087	0.2352	0.2178
Brugia malayi	Cell death protein 3 precursor	0.0066	0.168	0.1491
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0058	0.141	0.5966
Trypanosoma brucei	metallo- peptidase, Clan M- Family M48	0.0076	0.1997	1
Brugia malayi	Fli-1 protein	0.0265	0.7964	0.7917
Onchocerca volvulus	Cell death protein 3 homolog	0.0066	0.168	1
Toxoplasma gondii	CAAX metallo endopeptidase	0.0076	0.1997	0.8292
Echinococcus multilocularis	GA binding protein alpha chain	0.0087	0.2352	0.6428
Schistosoma mansoni	caspase-7 (C14 family)	0.0066	0.168	0.1491
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.002	0.0222	0.0222
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0058	0.141	0.3584
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.3536	0.3389
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0088	0.2363	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.003	0.0549	0.1528
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Brugia malayi	Probable ClpP-like protease	0.0088	0.2363	0.2189
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1215	0.2995
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.3536	0.3389
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0088	0.2363	0.646
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0058	0.141	1
Echinococcus granulosus	peptidase Clp S14 family	0.0058	0.141	0.3584
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0222	0.0222
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0088	0.2363	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1215	0.1015
Schistosoma mansoni	ets-related	0.0265	0.7964	0.7917
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1215	0.2995
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1215	0.1015
Mycobacterium ulcerans	glutaminase	0.033	1	1
Loa Loa (eye worm)	RNA binding protein	0.0125	0.3536	0.3389
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1215	0.2995
Echinococcus multilocularis	caax prenyl protease 1	0.0076	0.1997	0.5357

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.2589 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 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)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	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: CHEMBL1431208

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1333114