TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.986 | Formula: C21H38ClNO
H donors: 2 H acceptors: 1 LogP: 7.46 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCN[C@@H]([C@H](c1ccccc1)O)C.Cl
InChi: 1S/C21H37NO.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-22-19(2)21(23)20-16-13-12-14-17-20;/h12-14,16-17,19,21-23H,3-11,15,18H2,1-2H3;1H/t19-,21-;/m1./s1
InChiKey: KHJNCNZVTFIVKC-GNGUGDOWSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 family member nhr-40	0.001	0.1168	0.1303
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0339	0.014
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.7362	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.1005
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.1168	0.1303
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.1168	0.1303
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.7362	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7362	0.7362
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.1168	0.1303
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.1168	0.1303
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0651	0.0651
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.1168	0.2229
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.1168	0.1168
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.1168	0.1303
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0651	0.0578
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.1168	0.1303
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.1168	0.1303
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.1168	0.1303
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0651	0.0578
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.1168	0.1303
Plasmodium falciparum	zinc finger protein, putative	0.0003	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.024	0.024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.1168	0.1303
Brugia malayi	nuclear hormone receptor	0.001	0.1168	0.1303
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.1168	0.1303
Schistosoma mansoni	zinc finger protein	0.0005	0.024	0.024
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Brugia malayi	hypothetical protein	0.0005	0.0339	0.014
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.1168	0.1168
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0936	0.0977
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4403	0.5846
Brugia malayi	nuclear receptor RXR	0.0005	0.0339	0.014
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4403	0.5846
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Entamoeba histolytica	hypothetical protein	0.0003	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.1168	0.1303
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.1168	0.1303
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.1005
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.1168	0.1303
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7362	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7362	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.1168	0.1168
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.1168	0.2229
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7362	0.7362
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.1168	0.1168
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.1168	0.2229
Brugia malayi	steroid hormone receptor	0.001	0.1168	0.1303
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0339	0.014
Schistosoma mansoni	cpg binding protein	0.003	0.4688	0.4688
Trichomonas vaginalis	helicase, putative	0.0006	0.0542	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.1168	0.1168
Schistosoma mansoni	nuclear receptor	0.0005	0.024	0.024
Echinococcus granulosus	FTZ F1 alpha	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0339	0.014
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.1168	0.1303
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.1168	0.1168
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.1168	0.1168
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.1168	0.1303
Brugia malayi	ecdysteroid receptor	0.001	0.1168	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0339	0.014
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0339	0.014
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0339	0.014
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.1168	0.1303
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.1168	0.1168
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Onchocerca volvulus		0.001	0.1168	0.2229
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.1168	0.1303
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.1168	0.1168
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0005	0.024	0.024
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8869	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0339	0.014
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0339	0.014
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0339	0.014
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.1168	0.1168
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.1168	0.1303
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0005	0.024	0.024
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.1168	0.1303
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Schistosoma mansoni	nuclear receptor	0.0005	0.024	0.024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.1168	0.1303
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0956	0.1005
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0651	0.0578
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.1168	0.1303
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.1168	0.1303
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0127	0.0127
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.7362	0.7362
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.1168	0.1303
Echinococcus granulosus	cpg binding protein	0.003	0.4688	0.6245
Echinococcus multilocularis	cpg binding protein	0.003	0.4688	0.6245
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.1168	0.1303
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.1168	0.1303
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0542	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.1168	0.1303
Schistosoma mansoni	coup transcription factor	0.001	0.1168	0.1168
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0339	0.014
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.7362	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.1168	0.1303
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.1168	0.1303
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.1168	0.1303
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0542	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0651	0.0578
Onchocerca volvulus		0.0028	0.4403	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0339	0.0339
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0005	0.024	0.024
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.024	0.024
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.1168	0.1303
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.1168	0.1303
Brugia malayi	nuclear receptor NHR-88	0.001	0.1168	0.1303
Schistosoma mansoni	nuclear hormone receptor	0.001	0.1168	0.1168
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0339	0.0339
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.1168	0.1303
Schistosoma mansoni	thyroid hormone receptor	0.001	0.1168	0.1168
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0542	1
Brugia malayi	hypothetical protein	0.0005	0.0339	0.014
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303
Schistosoma mansoni	cpg binding protein	0.003	0.4688	0.4688
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.1168	0.1303
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.7362	1
Schistosoma mansoni	cpg binding protein	0.0028	0.4403	0.4403
Loa Loa (eye worm)	hypothetical protein	0.001	0.1168	0.1303

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9 uM	Antiproliferative activity against human MCF7 cells after 48 hrs	ChEMBL.	17869115
IC50 (functional)	= 9 uM	Antiproliferative activity against human MCF7 cells after 48 hrs	ChEMBL.	17869115

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17869115

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 522849