TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 548.283 | Formula: C34H58ClNO2
H donors: 2 H acceptors: 2 LogP: 9.96 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCC[N+](CCCCCC)(CCC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)C.[Cl-]
InChi: 1S/C34H57NO2.ClH/c1-5-7-9-11-23-35(4,24-12-10-8-6-2)25-13-20-34(37)22-19-32-31-16-14-27-26-28(36)15-17-29(27)30(31)18-21-33(32,34)3;/h15,17,26,30-32,37H,5-14,16,18-25H2,1-4H3;1H/t30-,31-,32+,33+,34+;/m1./s1
InChiKey: GTXHMRRVAZAQQT-KLURGWPNSA-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
Loa Loa (eye worm)	nuclear hormone receptor	0.004	0.0022	0.0058
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0126	0.0386	0.6791
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.004	0.0022	0.0383
Brugia malayi	nuclear hormone receptor family member nhr-6	0.004	0.0022	0.0058
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0079	0.1385
Onchocerca volvulus	Bile acid receptor homolog	0.0931	0.3769	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Echinococcus granulosus	FTZ F1 alpha	0.0126	0.0386	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0126	0.0386	0.1025
Brugia malayi	Steroid receptor seven-up type 2	0.0126	0.0386	0.1025
Schistosoma mansoni	nuclear receptor	0.004	0.0022	0.0383
Loa Loa (eye worm)	DR-78	0.004	0.0022	0.0058
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.017	0.0569	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.0022	0.0383
Loa Loa (eye worm)	steroid hormone receptor	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0169	0.0449
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0087	0.0219	0.3843
Echinococcus multilocularis	nuclear receptor nhr 48	0.004	0.0022	0.0383
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0079	0.1385
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0126	0.0386	0.1025
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0169	0.0449
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0126	0.0386	0.6791
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0126	0.0386	0.6791
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0126	0.0386	0.6791
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0219	0.058
Trypanosoma cruzi	UDP-galactopyranose mutase	0.017	0.0569	0.5
Brugia malayi	Nuclear hormone receptor E75	0.004	0.0022	0.0058
Toxoplasma gondii	histone lysine-specific demethylase	0.017	0.0569	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0126	0.0386	0.1025
Brugia malayi	ecdysteroid receptor	0.0931	0.3769	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.017	0.0569	0.5
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.0315	0.0836
Trypanosoma cruzi	UDP-galactopyranose mutase	0.017	0.0569	0.5
Brugia malayi	Nuclear hormone receptor E75	0.004	0.0022	0.0058
Brugia malayi	orphan nuclear receptor NR2E1	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0219	0.058
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0126	0.0386	0.6791
Echinococcus multilocularis	ecdysone induced protein 78C	0.0126	0.0386	0.6791
Brugia malayi	hypothetical protein	0.004	0.0022	0.0058
Brugia malayi	Nuclear hormone receptor-like 1	0.0126	0.0386	0.1025
Echinococcus multilocularis	protoporphyrinogen oxidase	0.017	0.0569	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0126	0.0386	0.6791
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0126	0.0386	0.6791
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0126	0.0386	0.1025
Brugia malayi	nuclear hormone receptor family member odr-7	0.004	0.0022	0.0058
Brugia malayi	hypothetical protein	0.017	0.0569	0.1509
Echinococcus granulosus	nuclear receptor nhr 48	0.004	0.0022	0.0383
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0126	0.0386	0.1025
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.004	0.0022	0.0058
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0126	0.0386	0.0972
Echinococcus granulosus	lysine specific histone demethylase 1A	0.017	0.0569	1
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.0022	0.0383
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.017	0.0569	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.017	0.0569	0.5
Plasmodium vivax	hypothetical protein, conserved	0.017	0.0569	0.5
Plasmodium falciparum	protoporphyrinogen oxidase	0.017	0.0569	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0087	0.0219	0.3843
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0219	0.058
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2412	1	1
Brugia malayi	tailless protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0219	0.058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Echinococcus granulosus	ecdysone induced protein 78C	0.0126	0.0386	0.6791
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.0315	0.0836
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0087	0.0219	0.058
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0079	0.1385
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.017	0.0569	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.0315	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0219	0.058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Schistosoma mansoni	retinoic acid receptor RXR	0.0126	0.0386	0.6791
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0079	0.0209
Brugia malayi	SWIRM domain containing protein	0.017	0.0569	0.1509
Brugia malayi	nuclear hormone receptor	0.004	0.0022	0.0058
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0126	0.0386	0.6791
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0126	0.0386	0.1025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0126	0.0386	0.1025
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0079	0.1385
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0079	0.1385
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0079	0.0209
Brugia malayi	nuclear receptor NHR-67	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Brugia malayi	Nuclear hormone receptor-like 1	0.0087	0.0219	0.058
Loa Loa (eye worm)	hypothetical protein	0.011	0.0315	0.0836
Loa Loa (eye worm)	nuclear receptor NHR-67	0.004	0.0022	0.0058
Leishmania major	UDP-galactopyranose mutase	0.017	0.0569	0.5
Brugia malayi	nuclear receptor RXR	0.0087	0.0219	0.058
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.004	0.0022	0.0383
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0126	0.0386	0.6791
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0126	0.0386	0.1025
Schistosoma mansoni	nuclear hormone receptor	0.0126	0.0386	0.6791
Schistosoma mansoni	zinc finger protein	0.004	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0126	0.0386	0.1025
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0126	0.0386	0.6791
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.017	0.0569	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0126	0.0386	0.6791
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0079	0.1385
Brugia malayi	amine oxidase, flavin-containing family protein	0.017	0.0569	0.1509
Brugia malayi	nuclear receptor RXR	0.004	0.0022	0.0058
Echinococcus multilocularis	FTZ F1 alpha	0.0126	0.0386	0.6791
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0087	0.0219	0.3843
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.017	0.0569	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0126	0.0386	0.1025
Brugia malayi	hypothetical protein	0.0087	0.0219	0.058
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0126	0.0386	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Brugia malayi	conserved hypotetical protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.017	0.0569	0.1509
Plasmodium vivax	hypothetical protein, conserved	0.017	0.0569	0.5
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.004	0.0022	0.0383
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0126	0.0386	0.6791
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0126	0.0386	0.1025
Echinococcus granulosus	thyroid hormone receptor alpha	0.004	0.0022	0.0383
Schistosoma mansoni	amine oxidase	0.017	0.0569	1
Schistosoma mansoni	nuclear hormone receptor	0.004	0.0022	0.0383
Schistosoma mansoni	amine oxidase	0.017	0.0569	1
Brugia malayi	nuclear receptor NHR-88	0.0126	0.0386	0.1025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0079	0.1385
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.004	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Schistosoma mansoni	nuclear hormone receptor	0.004	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Brugia malayi	hypothetical protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0126	0.0386	0.1025
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0126	0.0386	0.6791
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2242	0.9286	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0126	0.0386	0.1025
Echinococcus granulosus	lysine specific histone demethylase 1A	0.017	0.0569	1
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.017	0.0569	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0126	0.0386	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Brugia malayi	nuclear receptor NHR-88	0.004	0.0022	0.0058
Onchocerca volvulus		0.0126	0.0386	0.0972
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0126	0.0386	0.6791
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0126	0.0386	0.6791
Onchocerca volvulus		0.017	0.0569	0.1459
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0126	0.0386	0.6791
Schistosoma mansoni	hypothetical protein	0.0075	0.0169	0.2976
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.004	0.0022	0.0383
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0126	0.0386	0.1025
Schistosoma mansoni	thyroid hormone receptor	0.0126	0.0386	0.6791
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0126	0.0386	0.1025
Brugia malayi	Nuclear hormone receptor-like 1	0.0087	0.0219	0.058
Schistosoma mansoni	nuclear receptor	0.004	0.0022	0.0383
Schistosoma mansoni	nuclear receptor nhr-48	0.004	0.0022	0.0383
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.0022	0.0383
Brugia malayi	nuclear hormone receptor	0.0126	0.0386	0.1025
Brugia malayi	steroid hormone receptor	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0087	0.0219	0.3843
Brugia malayi	photoreceptor-specific nuclear receptor	0.0126	0.0386	0.1025
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0022	0.0058
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.004	0.0022	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0386	0.1025
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.017	0.0569	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0126	0.0386	0.1025
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.017	0.0569	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.004	0.0022	0.0383
Brugia malayi	ecdysone receptor	0.004	0.0022	0.0058
Brugia malayi	hypothetical protein	0.0087	0.0219	0.058
Loa Loa (eye worm)	hypothetical protein	0.0931	0.3769	1
Schistosoma mansoni	thyroid hormone receptor	0.0126	0.0386	0.6791
Echinococcus multilocularis		0.017	0.0569	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0126	0.0386	0.1025
Onchocerca volvulus	Protein ultraspiracle homolog	0.0126	0.0386	0.0972
Schistosoma mansoni	coup transcription factor	0.0126	0.0386	0.6791
Schistosoma mansoni	RAR-like nuclear receptor	0.0126	0.0386	0.6791
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0126	0.0386	0.1025
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0126	0.0386	0.6791
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0126	0.0386	0.1025
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0126	0.0386	0.6791
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0126	0.0386	0.6791

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.78 uM	Antiproliferative activity human ER-negative MDA-MB-231 cells after 2 days by MTT assay	ChEMBL.	25222876

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25222876

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: CHEMBL3331523

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 928790