TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 710.276 | Formula: C37H42ClF2N5O3S
H donors: 1 H acceptors: 4 LogP: 6.87 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCNS(=O)(=O)c1cc(c(cc1F)Cl)C(=O)N1CCC(CC1)(CCN1C2CCC1CC(C2)n1c(C)nc2c1cccc2)c1cccc(c1)F
InChi: 1S/C37H42ClF2N5O3S/c1-3-41-49(47,48)35-22-30(31(38)23-32(35)40)36(46)43-16-13-37(14-17-43,25-7-6-8-26(39)19-25)15-18-44-27-11-12-28(44)21-29(20-27)45-24(2)42-33-9-4-5-10-34(33)45/h4-10,19,22-23,27-29,41H,3,11-18,20-21H2,1-2H3
InChiKey: ROPDYPBDQPZLDA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.52	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: CHEMBL1784516

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 1523796