TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.776 | Formula: C31H38N2O2S2
H donors: 0 H acceptors: 1 LogP: 8.36 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)c1nn(cc1SC1CCCCC1)/C(=C/SC1CCCCC1)/c1ccc(cc1)OC
InChi: 1S/C31H38N2O2S2/c1-34-25-17-13-23(14-18-25)29(22-36-27-9-5-3-6-10-27)33-21-30(37-28-11-7-4-8-12-28)31(32-33)24-15-19-26(35-2)20-16-24/h13-22,27-28H,3-12H2,1-2H3/b29-22+
InChiKey: ITBKOALBXZTTFK-QUPMIFSKSA-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
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.016	0.7943	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.016	0.7943	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0076	0.2467	0.3106
Schistosoma mansoni	steroid hormone receptor ad4bp	0.016	0.7943	0.7943
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.016	0.7943	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.016	0.7943	0.727
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	hypothetical protein	0.0085	0.3053	0.3844
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	photoreceptor-specific nuclear receptor	0.016	0.7943	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0076	0.2467	0.3106
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.016	0.7943	0.727
Schistosoma mansoni	thyroid hormone receptor	0.016	0.7943	0.7943
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.016	0.7943	1
Brugia malayi	nuclear receptor NHR-67	0.0076	0.2467	0.3106
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.016	0.7943	0.7943
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.016	0.7943	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.016	0.7943	0.727
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.016	0.7943	1
Brugia malayi	nuclear receptor NHR-88	0.016	0.7943	1
Echinococcus granulosus	FTZ F1 alpha	0.016	0.7943	0.727
Echinococcus multilocularis	thyroid hormone receptor alpha	0.016	0.7943	0.727
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.1121	0.1412
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3053	0.3844
Schistosoma mansoni	nuclear receptor	0.0076	0.2467	0.2467
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Schistosoma mansoni	zinc finger protein	0.0076	0.2467	0.2467
Echinococcus multilocularis	FTZ F1 alpha	0.016	0.7943	0.727
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.016	0.7943	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.016	0.7943	0.727
Schistosoma mansoni	thyroid hormone receptor	0.016	0.7943	0.7943
Schistosoma mansoni	hypothetical protein	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Loa Loa (eye worm)	nuclear hormone receptor	0.0076	0.2467	0.3106
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.016	0.7943	0.727
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.016	0.7943	1
Brugia malayi	hypothetical protein	0.0085	0.3053	0.3844
Brugia malayi	Steroid receptor seven-up type 2	0.016	0.7943	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1121	0.1412
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.016	0.7943	0.7943
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0076	0.2467	0.2467
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0085	0.3053	0.3053
Brugia malayi	nuclear receptor NHR-88	0.0076	0.2467	0.3106
Schistosoma mansoni	coup transcription factor	0.016	0.7943	0.7943
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0085	0.3053	0.3053
Schistosoma mansoni	retinoic acid receptor RXR	0.016	0.7943	0.7943
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.016	0.7943	0.727
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.016	0.7943	0.7943
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.016	0.7943	1
Schistosoma mansoni	nuclear hormone receptor	0.016	0.7943	0.7943
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.016	0.7943	1
Brugia malayi	nuclear hormone receptor	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.016	0.7943	0.7943
Echinococcus multilocularis	geminin	0.0192	1	1
Brugia malayi	conserved hypotetical protein	0.0076	0.2467	0.3106
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.016	0.7943	0.7943
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.016	0.7943	0.727
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Schistosoma mansoni	nuclear receptor	0.0076	0.2467	0.2467
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0076	0.2467	0.3106
Schistosoma mansoni	RAR-like nuclear receptor	0.016	0.7943	0.7943
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.016	0.7943	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.016	0.7943	1
Echinococcus granulosus	ecdysone induced protein 78C	0.016	0.7943	0.727
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0085	0.3053	0.3844
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.016	0.7943	0.727
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0085	0.3053	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	Nuclear hormone receptor-like 1	0.0085	0.3053	0.3844
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.016	0.7943	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0076	0.2467	0.3106
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0076	0.2467	0.2467
Brugia malayi	hypothetical protein	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.016	0.7943	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.016	0.7943	0.727
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3053	0.3844
Schistosoma mansoni	hypothetical protein	0.0192	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.016	0.7943	1
Brugia malayi	tailless protein	0.0076	0.2467	0.3106
Brugia malayi	Nuclear hormone receptor-like 1	0.0085	0.3053	0.3844
Brugia malayi	ecdysone receptor	0.0076	0.2467	0.3106
Brugia malayi	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	Nuclear hormone receptor E75	0.0076	0.2467	0.3106
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.016	0.7943	0.727
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3053	0.3844
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.016	0.7943	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.1121	0.1412
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.016	0.7943	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.016	0.7943	0.727
Schistosoma mansoni	nuclear hormone receptor	0.0076	0.2467	0.2467
Onchocerca volvulus		0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0085	0.3053	0.0778
Loa Loa (eye worm)	DR-78	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3053	0.3844
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.016	0.7943	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.016	0.7943	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.1121	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3053	0.3844
Schistosoma mansoni	nuclear hormone receptor	0.0076	0.2467	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Brugia malayi	steroid hormone receptor	0.016	0.7943	1
Brugia malayi	nuclear receptor RXR	0.0085	0.3053	0.3844
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.016	0.7943	0.727
Brugia malayi	ecdysteroid receptor	0.016	0.7943	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.016	0.7943	0.7943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.016	0.7943	0.727
Schistosoma mansoni	nuclear receptor nhr-48	0.0076	0.2467	0.2467
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.016	0.7943	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0076	0.2467	0.3106
Brugia malayi	nuclear hormone receptor	0.016	0.7943	1
Brugia malayi	nuclear receptor RXR	0.0076	0.2467	0.3106
Loa Loa (eye worm)	steroid hormone receptor	0.016	0.7943	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2467	0.3106
Onchocerca volvulus	Bile acid receptor homolog	0.016	0.7943	1
Brugia malayi	Nuclear hormone receptor-like 1	0.016	0.7943	1
Brugia malayi	Nuclear hormone receptor E75	0.0076	0.2467	0.3106
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.016	0.7943	0.727

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.13 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method	ChEMBL.	20970331

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: CHEMBL1290499

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1268189