TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.838 | Formula: C17H24ClN2O+
H donors: 0 H acceptors: 1 LogP: 2.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)CC(=O)N(C(C#CC[N+](C)(C)C)C)C
InChi: 1S/C17H24ClN2O/c1-14(8-7-11-20(3,4)5)19(2)17(21)13-15-9-6-10-16(18)12-15/h6,9-10,12,14H,11,13H2,1-5H3/q+1
InChiKey: HEUYCAUHNXXZNI-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
Brugia malayi	Steroid receptor seven-up type 2	0.0114	0.1608	0.1608
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0045	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.7216	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0103	0.1417	0.1955
Schistosoma mansoni	smad	0.0042	0.0395	0.0539
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0045	0.0052
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0045	0.0052
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0474	0.7633	0.7631
Brugia malayi	hypothetical protein	0.0037	0.0313	0.0313
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0045	0.0038
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.015	0.2205	0.3049
Brugia malayi	Latrophilin receptor protein 2	0.015	0.2205	0.2205
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0103	0.1417	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0045	0.0045
Brugia malayi	nuclear hormone receptor	0.0021	0.0045	0.0045
Echinococcus granulosus	mothers against decapentaplegic 5	0.0042	0.0395	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0045	0.0052
Brugia malayi	Smad1	0.0042	0.0395	0.0395
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0042	0.0395	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0042	0.0395	0.0539
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0103	0.1417	1
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.7216	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0045	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0045	0.0052
Loa Loa (eye worm)	MH2 domain-containing protein	0.0042	0.0395	0.0389
Echinococcus multilocularis	tar DNA binding protein	0.0449	0.7216	1
Brugia malayi	RNA binding protein	0.0449	0.7216	0.7216
Brugia malayi	isocitrate dehydrogenase	0.0103	0.1417	0.1417
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0114	0.1608	0.222
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0045	0.0045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0045	0.0038
Schistosoma mansoni	hypothetical protein	0.015	0.2205	0.3049
Schistosoma mansoni	hypothetical protein	0.0037	0.0313	0.0424
Toxoplasma gondii	isocitrate dehydrogenase	0.0103	0.1417	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0045	0.0038
Loa Loa (eye worm)	pax transcription factor protein 2	0.0271	0.4231	0.4227
Brugia malayi	N-terminal motif family protein	0.018	0.2705	0.2705
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0045	0.0038
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0449	0.7216	0.7214
Schistosoma mansoni	hypothetical protein	0.015	0.2205	0.3049
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0045	0.0038
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0103	0.1417	0.1955
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0045	0.0052
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0045	0.0052
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0045	0.0052
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0313	0.0424
Loa Loa (eye worm)	nuclear factor I	0.0023	0.0082	0.0075
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0045	0.0045
Brugia malayi	steroid hormone receptor	0.0021	0.0045	0.0045
Schistosoma mansoni	hypothetical protein	0.0324	0.5121	0.7093
Brugia malayi	latrophilin 2 splice variant baaae	0.0324	0.5121	0.5121
Brugia malayi	mothers against decapentaplegic homolog 3	0.0019	0.0007	0.0007
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0395	0.0539
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0045	0.0045
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0103	0.1417	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0616	1	1
Echinococcus multilocularis	Smad4	0.0042	0.0395	0.0539
Brugia malayi	MH1 domain containing protein	0.0023	0.0082	0.0082
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0313	0.0424
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0045	0.0089
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0474	0.7633	0.7633
Echinococcus multilocularis	isocitrate dehydrogenase	0.0103	0.1417	0.1955
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0045	0.0045
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0045	0.0045
Brugia malayi	MH2 domain containing protein	0.0019	0.0007	0.0007
Loa Loa (eye worm)	transcription factor SMAD2	0.0616	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0045	0.0089
Entamoeba histolytica	hypothetical protein	0.0037	0.0313	0.5
Loa Loa (eye worm)	hypothetical protein	0.0324	0.5121	0.5117
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0103	0.1417	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0045	0.0045
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0045	0.0045
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0045	0.0052
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0103	0.1417	1
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0395	0.0539
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0045	0.0052
Brugia malayi	TAR-binding protein	0.0449	0.7216	0.7216
Echinococcus granulosus	tar DNA binding protein	0.0449	0.7216	1
Schistosoma mansoni	Smad4	0.0042	0.0395	0.0539
Schistosoma mansoni	hypothetical protein	0.015	0.2205	0.3049
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0103	0.1417	0.1411
Entamoeba histolytica	hypothetical protein	0.0037	0.0313	0.5
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0103	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0168	0.0162
Onchocerca volvulus		0.0271	0.4231	1
Brugia malayi	MH2 domain containing protein	0.0042	0.0395	0.0395
Loa Loa (eye worm)	hypothetical protein	0.018	0.2705	0.27
Brugia malayi	MH1 domain containing protein	0.0023	0.0082	0.0082
Brugia malayi	ecdysteroid receptor	0.0021	0.0045	0.0045
Toxoplasma gondii	isocitrate dehydrogenase	0.0103	0.1417	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0042	0.0395	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Brugia malayi	MH2 domain containing protein	0.0042	0.0395	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1442	0.1436
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.015	0.2205	0.3049
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0045	0.0089
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0045	0.0052
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.7216	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0045	0.0045
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0045	0.0052
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0103	0.1417	0.1955
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0045	0.0045
Echinococcus granulosus	Smad4	0.0042	0.0395	0.0539
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0045	0.0052
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.015	0.2205	0.3049
Brugia malayi	Pax transcription factor protein 2	0.0271	0.4231	0.4231
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0045	0.0045
Loa Loa (eye worm)	latrophilin receptor protein 2	0.015	0.2205	0.22
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0042	0.0395	0.0539
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.7216	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0045	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0045	0.0038
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0474	0.7633	0.7633
Brugia malayi	MH1 domain containing protein	0.0042	0.0395	0.0395
Loa Loa (eye worm)	Smad1	0.0042	0.0395	0.0389
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0045	0.0038
Brugia malayi	Isocitrate dehydrogenase	0.0103	0.1417	0.1417
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0045	0.0052
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0114	0.1608	0.222
Loa Loa (eye worm)	nuclear hormone receptor	0.0103	0.1422	0.1416
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0045	0.0052
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0103	0.1417	0.1955
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0103	0.1417	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0313	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0045	0.0052
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0045	0.0052
Echinococcus granulosus	GPCR family 2	0.015	0.2205	0.3049
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.7216	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0045	0.0052
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0045	0.0052
Loa Loa (eye worm)	TAR-binding protein	0.0449	0.7216	0.7214
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0045	0.0052
Echinococcus multilocularis	GPCR, family 2	0.015	0.2205	0.3049
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0045	0.0045
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0045	0.0052
Schistosoma mansoni	smad1 5 8 and	0.0042	0.0395	0.0539
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0045	0.0045
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0103	0.1417	1
Echinococcus granulosus	smad	0.0042	0.0395	0.0539
Brugia malayi	hypothetical protein	0.0028	0.0168	0.0168
Loa Loa (eye worm)	RNA binding protein	0.0449	0.7216	0.7214
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0103	0.1417	0.1955
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0082	0.0075
Brugia malayi	photoreceptor-specific nuclear receptor	0.0266	0.415	0.415
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0103	0.1417	0.1955
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.015	0.2205	0.3049
Echinococcus multilocularis	smad	0.0042	0.0395	0.0539
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0045	0.0052
Brugia malayi	RNA recognition motif domain containing protein	0.0449	0.7216	0.7216
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.2705	0.6387
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0045	0.0052
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0045	0.0052
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0042	0.0395	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0266	0.415	0.4146
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0045	0.0038
Brugia malayi	MH1 domain containing protein	0.0042	0.0395	0.0395
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0474	0.7633	0.7631
Entamoeba histolytica	hypothetical protein	0.0037	0.0313	0.5
Schistosoma mansoni	hypothetical protein	0.015	0.2205	0.3049
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0045	0.0052
Schistosoma mansoni	coup transcription factor	0.0021	0.0045	0.0052
Loa Loa (eye worm)	hypothetical protein	0.015	0.2205	0.22
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0045	0.0052
Onchocerca volvulus		0.0021	0.0045	0.0089
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0045	0.0045
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0313	0.0424
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0045	0.0052
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.015	0.2205	0.2205

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.48 uM kg-1	In vitro intravenous dose of the compound required to produce a half maximal pressor response in the pithed rat.	ChEMBL.	1379640
IPA (functional)	= 1	In vitro intrinsic pressor activity of the compound for its ability to maximally elevate arterial pressure in pithed rat.	ChEMBL.	1379640
KA (binding)	= 416 uM	Displacement of [3H]-pirenzepine from Muscarinic acetylcholine receptor M1 in rabbit sympathetic ganglia homogenate	ChEMBL.	1379640
KA (binding)	= 416 uM	Displacement of [3H]-pirenzepine from Muscarinic acetylcholine receptor M1 in rabbit sympathetic ganglia homogenate	ChEMBL.	1379640

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: CHEMBL97144

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 158974