TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.619 | Formula: C29H37F2N3O4
H donors: 1 H acceptors: 2 LogP: 4.61 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc(c1)c1c(=O)n(CC(NCCCOCC(C)C)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChi: 1S/C29H37F2N3O4/c1-19(2)18-38-14-8-13-32-20(3)16-34-28(35)27(22-9-6-10-23(15-22)37-5)21(4)33(29(34)36)17-24-25(30)11-7-12-26(24)31/h6-7,9-12,15,19-20,32H,8,13-14,16-18H2,1-5H3
InChiKey: HZTMVHRHUISCDR-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	gonadotropin-releasing hormone receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GnHR receptor homolog	Get druggable targets OG5_131719	All targets in OG5_131719

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
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0113	0.1062	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0331	0.0331
Brugia malayi	Probable isocitrate dehydrogenase	0.0113	0.1062	0.1062
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0202	0.0202
Brugia malayi	Probable isocitrate dehydrogenase	0.0113	0.1062	0.1062
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Toxoplasma gondii	isocitrate dehydrogenase	0.0927	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Echinococcus granulosus	acetylcholinesterase	0.023	0.2352	0.2352
Brugia malayi	Carboxylesterase family protein	0.0039	0.0253	0.0253
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0927	1	1
Loa Loa (eye worm)	carboxylesterase	0.023	0.2352	0.2352
Toxoplasma gondii	isocitrate dehydrogenase	0.0927	1	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0202	0.0202
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.023	0.2352	0.2352
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0113	0.1062	0.1062
Giardia lamblia	Fructose-bisphosphate aldolase	0.0294	0.3051	0.5
Schistosoma mansoni	gliotactin	0.0039	0.0253	0.0253
Echinococcus granulosus	BC026374 protein S09 family	0.0039	0.0253	0.0253
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0331	0.0331
Loa Loa (eye worm)	acetylcholinesterase 1	0.023	0.2352	0.2352
Loa Loa (eye worm)	hypothetical protein	0.005	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Schistosoma mansoni	BC026374 protein (S09 family)	0.0039	0.0253	0.0253
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0331	0.0331
Onchocerca volvulus		0.0039	0.0253	0.5
Echinococcus granulosus	acetylcholinesterase	0.023	0.2352	0.2352
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0113	0.1062	0.1062
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0113	0.1062	0.2891
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0927	1	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.0253	0.0253
Onchocerca volvulus		0.0039	0.0253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0202	0.0202
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0927	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Echinococcus granulosus	carboxylesterase 5A	0.023	0.2352	0.2352
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.0253	0.0253
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0331	0.0331
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0144	0.1401	0.1178
Loa Loa (eye worm)	hypothetical protein	0.023	0.2352	0.2352
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Onchocerca volvulus		0.0039	0.0253	0.5
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0113	0.1062	0.1062
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0039	0.0253	0.0253
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0331	0.0331
Brugia malayi	GnHR receptor homolog	0.0564	0.6016	0.6016
Echinococcus granulosus	neuroligin	0.0039	0.0253	0.0253
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Brugia malayi	Carboxylesterase family protein	0.023	0.2352	0.2352
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.0253	0.0253
Loa Loa (eye worm)	carboxylesterase	0.0039	0.0253	0.0253
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0331	0.0331
Echinococcus multilocularis	neuroligin	0.0039	0.0253	0.0253
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0927	1	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0927	1	0.5
Schistosoma mansoni	acetylcholinesterase	0.0039	0.0253	0.0253
Echinococcus granulosus	para nitrobenzyl esterase	0.0039	0.0253	0.0253
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0144	0.1401	1
Brugia malayi	hypothetical protein	0.0039	0.0253	0.0253
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0039	0.0253	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1062	0.1062
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0113	0.1062	0.083
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0113	0.1062	0.1062
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0331	0.0331
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0927	1	1
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0113	0.1062	0.7044
Echinococcus multilocularis	para nitrobenzyl esterase	0.0039	0.0253	0.0253
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0039	0.0253	0.0253
Echinococcus multilocularis	isocitrate dehydrogenase	0.0927	1	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0113	0.1062	0.1062
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0927	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0294	0.3051	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0927	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0294	0.3051	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0927	1	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0331	0.0331
Schistosoma mansoni	unc-13 (munc13)	0.0113	0.1062	0.1062
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0376	0.0376
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0331	0.0331
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0927	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0927	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0376	0.0376
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0376	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0253	0.0253
Brugia malayi	Carboxylesterase family protein	0.0039	0.0253	0.0253
Schistosoma mansoni	isocitrate dehydrogenase	0.0113	0.1062	0.1062
Loa Loa (eye worm)	hypothetical protein	0.023	0.2352	0.2352
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0113	0.1062	0.1062
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0927	1	0.5
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0927	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.023	0.2352	0.2352
Loa Loa (eye worm)	carboxylesterase	0.0039	0.0253	0.0253
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Brugia malayi	Carboxylesterase family protein	0.0039	0.0253	0.0253
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0144	0.1401	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0113	0.1062	0.1062
Onchocerca volvulus		0.0039	0.0253	0.5
Onchocerca volvulus		0.0039	0.0253	0.5
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0113	0.1062	0.1062
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0113	0.1062	0.1062
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0294	0.3051	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0294	0.3051	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0039	0.0253	0.0253
Brugia malayi	Carboxylesterase family protein	0.0039	0.0253	0.0253
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0927	1	1
Echinococcus multilocularis	acetylcholinesterase	0.023	0.2352	0.2352
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0927	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0927	1	1
Echinococcus multilocularis	acetylcholinesterase	0.023	0.2352	0.2352
Brugia malayi	Carboxylesterase family protein	0.023	0.2352	0.2352

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 81 nM	Ability to inhibit des-Gly10[125I-Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells	ChEMBL.	12951116
Ki (binding)	= 81 nM	Ability to inhibit des-Gly10[125I-Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells	ChEMBL.	12951116

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 185834