TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 724.302 | Formula: C38H44ClF2N5O3S
H donors: 1 H acceptors: 4 LogP: 7.31 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC(NS(=O)(=O)c1cc(c(cc1F)Cl)C(=O)N1CCC(CC1)(CCN1C2CCC1CC(C2)n1c(C)nc2c1cccc2)c1cccc(c1)F)C
InChi: 1S/C38H44ClF2N5O3S/c1-24(2)43-50(48,49)36-22-31(32(39)23-33(36)41)37(47)44-16-13-38(14-17-44,26-7-6-8-27(40)19-26)15-18-45-28-11-12-29(45)21-30(20-28)46-25(3)42-34-9-4-5-10-35(34)46/h4-10,19,22-24,28-30,43H,11-18,20-21H2,1-3H3
InChiKey: IOVHYBNUUALRFV-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	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858

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
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.0682	0.0682
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.051	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.0682	0.0682
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0062	0.0682	0.0682
Brugia malayi	nuclear receptor RXR	0.0033	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0073	0.0073
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Onchocerca volvulus		0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Echinococcus multilocularis	aldo keto reductase	0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Echinococcus granulosus	ecdysone induced protein 78C	0.0062	0.0682	0.0682
Loa Loa (eye worm)	oxidoreductase	0.051	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0062	0.0682	0.0682
Onchocerca volvulus	Bile acid receptor homolog	0.0062	0.0682	0.0682
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.0682	0.0682
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0148	0.2464	0.2464
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0062	0.0682	0.0682
Mycobacterium ulcerans	oxidoreductase	0.051	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0062	0.0682	0.0682
Schistosoma mansoni	nuclear hormone receptor	0.0062	0.0682	0.0682
Brugia malayi	hypothetical protein	0.0033	0.0073	0.0073
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0402	0.0402
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0062	0.0682	0.0682
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0033	0.0073	0.0073
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0033	0.0073	0.0073
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.0148	0.2464	0.2266
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.051	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0317	0.0317
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0062	0.0682	0.0682
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.0682	0.0682
Giardia lamblia	Aldose reductase	0.051	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0062	0.0682	0.0682
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0317	0.0317
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Schistosoma mansoni	aldo-keto reductase	0.051	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.051	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Echinococcus granulosus	aldo keto reductase	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0062	0.0682	0.0682
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0062	0.0682	0.0682
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.0682	0.0682
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Brugia malayi	steroid hormone receptor	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0033	0.0073	0.0073
Leishmania major	prostaglandin f synthase, putative	0.051	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0062	0.0682	0.0682
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0148	0.2464	0.2464
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.051	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0148	0.2464	0.2266
Echinococcus granulosus	FTZ F1 alpha	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.0148	0.2464	0.2266
Loa Loa (eye worm)	oxidoreductase	0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Entamoeba histolytica	aldose reductase, putative	0.051	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0148	0.2464	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0317	0.0317
Onchocerca volvulus		0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0062	0.0682	0.0682
Entamoeba histolytica	aldose reductase, putative	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0062	0.0682	0.0682
Trypanosoma brucei	prostaglandin f synthase	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0073	0.0073
Trypanosoma cruzi	aldo-keto reductase	0.051	1	1
Brugia malayi	ecdysteroid receptor	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.0073	0.0073
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0033	0.0073	0.0073
Schistosoma mansoni	retinoic acid receptor RXR	0.0062	0.0682	0.0682
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.0682	0.0682
Onchocerca volvulus		0.0148	0.2464	0.2464
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0062	0.0682	0.0682
Echinococcus multilocularis	aldo keto reductase	0.051	1	1
Loa Loa (eye worm)	oxidoreductase	0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Leishmania major	aldo-keto reductase-like protein	0.051	1	1
Schistosoma mansoni	pol-related	0.051	1	1
Toxoplasma gondii	aldose reductase, putative	0.051	1	1
Onchocerca volvulus		0.051	1	1
Schistosoma mansoni	potassium channel beta	0.0148	0.2464	0.2464
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0073	0.0073
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.0682	0.0682
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.051	1	1
Giardia lamblia	Aldose reductase	0.051	1	0.5
Echinococcus multilocularis	aldehyde reductase	0.0363	0.6927	0.6927
Mycobacterium tuberculosis	Probable oxidoreductase	0.051	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0363	0.6927	0.5922
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.051	1	1
Echinococcus granulosus	aldehyde reductase	0.0363	0.6927	0.6927
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0148	0.2464	0.2464
Echinococcus multilocularis	ecdysone induced protein 78C	0.0062	0.0682	0.0682
Onchocerca volvulus		0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0148	0.2464	0.2464
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0195	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo/keto reductase, putative	0.051	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0402	0.0402
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0062	0.0682	0.0682
Brugia malayi	photoreceptor-specific nuclear receptor	0.0062	0.0682	0.0682
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0033	0.0073	0.0073
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.0073	0.0073
Echinococcus granulosus	hypothetical protein	0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Loa Loa (eye worm)	oxidoreductase	0.051	1	1
Loa Loa (eye worm)	oxidoreductase	0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0073	0.0073
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0062	0.0682	0.0682
Onchocerca volvulus		0.051	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0062	0.0682	0.0682
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0062	0.0682	0.0682
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0062	0.0682	0.0682
Brugia malayi	nuclear receptor NHR-88	0.0062	0.0682	0.0682
Brugia malayi	nuclear hormone receptor	0.0062	0.0682	0.0682
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Brugia malayi	hypothetical protein	0.0033	0.0073	0.0073
Brugia malayi	NADH-dependent xylose reductase	0.0148	0.2464	0.2464
Schistosoma mansoni	coup transcription factor	0.0062	0.0682	0.0682
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0062	0.0682	0.0682
Entamoeba histolytica	aldose reductase, putative	0.051	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.051	1	1
Schistosoma mansoni	aldo-keto reductase	0.051	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0317	0.0317
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0062	0.0682	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0073	0.0073
Plasmodium vivax	aldehyde reductase, putative	0.0148	0.2464	0.5
Echinococcus multilocularis	aldo keto reductase	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.051	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0062	0.0682	0.0682
Echinococcus multilocularis	aldo keto reductase	0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0148	0.2464	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0062	0.0682	0.0682
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0148	0.2464	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0682	0.0682
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.0682	0.0682
Trypanosoma brucei	aldo-keto reductase, putative	0.051	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.051	1	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0148	0.2464	0.2266
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.051	1	1
Onchocerca volvulus		0.051	1	1
Loa Loa (eye worm)	hypothetical protein	0.051	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.0682	0.0682
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.0682	0.0682
Trichomonas vaginalis	aldo-keto reductase, putative	0.0148	0.2464	0.2266
Echinococcus granulosus	voltage gated potassium channel subunit	0.0148	0.2464	0.2464
Echinococcus granulosus	aldo keto reductase	0.051	1	1
Onchocerca volvulus		0.051	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.0682	0.0682
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0062	0.0682	0.0682
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0062	0.0682	0.0682

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.89	Inhibition of human Erg by patch clamp assay	ChEMBL.	21539377

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: CHEMBL1784517

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 1523818