TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 644.13 | Formula: C35H28ClF2N3O3S
H donors: 0 H acceptors: 2 LogP: 7.67 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1cccc(c1)Cl
InChi: 1S/C35H28ClF2N3O3S/c1-39(19-22-8-4-3-5-9-22)20-28-31-33(42)41(25-11-6-10-24(36)18-25)35(43)40(21-27-29(37)12-7-13-30(27)38)34(31)45-32(28)23-14-16-26(44-2)17-15-23/h3-18H,19-21H2,1-2H3
InChiKey: JPEORAAWSUPLJL-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
Schistosoma mansoni	alpha-glucosidase	0.0165	0.1433	0.1694
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0581	0.5937	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0101	0.0031
Schistosoma mansoni	amine oxidase	0.0041	0.0085	0.01
Schistosoma mansoni	hypothetical protein	0.0332	0.3242	0.3834
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0101	0.002
Onchocerca volvulus		0.0042	0.0101	0.0218
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0101	0.012
Schistosoma mansoni	hypothetical protein	0.0332	0.3242	0.3834
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0043	0.0103	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0101	0.0017
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0103	0.0023
Onchocerca volvulus		0.0111	0.0845	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.0101	0.8973
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0043	0.0103	0.0019
Onchocerca volvulus		0.0042	0.0101	0.0218
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0103	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0395	0.3925	0.4893
Leishmania major	alpha glucosidase II subunit, putative	0.0043	0.0103	0.0023
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0101	0.0021
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0041	0.0085	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0192	0.1723	0.1652
Loa Loa (eye worm)	hypothetical protein	0.0773	0.8021	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0101	0.0126
Trypanosoma brucei	glucosidase, putative	0.0043	0.0103	0.0002
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0043	0.0103	0.0129
Brugia malayi	SWIRM domain containing protein	0.0041	0.0085	0.0106
Brugia malayi	amine oxidase, flavin-containing family protein	0.0041	0.0085	0.0106
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0544	0.5539	0.6905
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0581	0.5937	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.054	0.5494	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Schistosoma mansoni	alpha-glucosidase	0.0165	0.1433	0.1694
Schistosoma mansoni	alpha glucosidase	0.0043	0.0103	0.0122
Leishmania major	C-8 sterol isomerase-like protein	0.0773	0.8021	1
Echinococcus granulosus	microtubule associated protein 2	0.0813	0.8457	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0101	0.0031
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0773	0.8021	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0101	0.0031
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0101	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.0923	0.115
Brugia malayi	beta-lactamase family protein	0.0042	0.0101	0.0126
Echinococcus multilocularis	microtubule associated protein 2	0.0813	0.8457	0.8443
Echinococcus granulosus	lysosomal alpha glucosidase	0.0192	0.1723	0.1956
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0166	0.0207
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0101	0.0126
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0101	0.0031
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0103	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0166	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0773	0.8021	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0103	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0101	0.0031
Plasmodium falciparum	protoporphyrinogen oxidase	0.0041	0.0085	0.5
Mycobacterium ulcerans	lipase LipD	0.0042	0.0101	0.0028
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0166	0.0207
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0043	0.0103	1
Onchocerca volvulus		0.0042	0.0101	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Echinococcus granulosus	neutral alpha glucosidase AB	0.0043	0.0103	0.0022
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0101	0.0031
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0041	0.0085	0.01
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0041	0.0085	0.5
Brugia malayi	MH2 domain containing protein	0.0118	0.0923	0.115
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0041	0.0085	0.5
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0101	0.0031
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0041	0.0085	0.01
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0101	0.0031
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0101	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0544	0.5539	0.6905
Brugia malayi	beta-lactamase	0.0042	0.0101	0.0126
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0101	0.0028
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0166	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0101	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.0923	0.115
Loa Loa (eye worm)	hypothetical protein	0.0544	0.5539	0.6905
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0192	0.1723	0.1652
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0101	1
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0544	0.5539	0.6905
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0101	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0101	0.0028
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0101	0.0028
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0043	0.0103	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0101	0.012
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0103	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0101	0.0126
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0773	0.8021	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0103	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0085	0.0106
Schistosoma mansoni	microtubule-associated protein tau	0.0813	0.8457	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0103	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0101	0.0021
Leishmania major	hypothetical protein, conserved	0.0042	0.0101	0.0021
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0103	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0271	0.258	0.4613
Echinococcus granulosus	geminin	0.0332	0.3242	0.3772
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0103	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0101	0.0031
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0192	0.1723	0.2148
Schistosoma mansoni	amine oxidase	0.0041	0.0085	0.01
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0101	0.0126
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0192	0.1723	0.2148
Brugia malayi	GnHR receptor homolog	0.0568	0.5796	0.7225
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0101	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0103	0.0129
Brugia malayi	hypothetical protein	0.0041	0.0085	0.0106
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0103	1
Echinococcus multilocularis	geminin	0.0332	0.3242	0.3184

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Antagonist concentration required to inhibit specific binding of [125]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.	ChEMBL.	12502365
IC50 (binding)	= 0.2 uM	Antagonist concentration required to inhibit specific binding of [125]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.	ChEMBL.	12502365

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 25457