TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.947 | Formula: C22H31ClN2O2
H donors: 0 H acceptors: 2 LogP: 3.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
InChi: 1S/C22H31ClN2O2/c1-16(2)18-10-13-24(14-11-18)22(27)19-5-8-21(26)25(15-19)12-9-17-3-6-20(23)7-4-17/h3-4,6-7,16,18-19H,5,8-15H2,1-2H3
InChiKey: NMTROKVMNIWMTD-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Leishmania major	arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490	0.0096	0.0633	1
Echinococcus granulosus	histone arginine methyltransferase CARMER	0.1073	1	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0442	0.0329
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0043	0.0117	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0285	0.0285
Trypanosoma cruzi	arginine N-methyltransferase, type I	0.0096	0.0633	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0442	0.0343
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0096	0.0633	0.5
Schistosoma mansoni	amine oxidase	0.0043	0.0117	0.0014
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0096	0.0633	0.5
Brugia malayi	hypothetical protein	0.0043	0.0117	0.0117
Brugia malayi	SWIRM domain containing protein	0.0043	0.0117	0.0117
Brugia malayi	MH2 domain containing protein	0.0144	0.1091	0.1091
Trichomonas vaginalis	protein arginine N-methyltransferase, putative	0.0096	0.0633	0.5
Brugia malayi	RNA binding protein	0.0076	0.0442	0.0442
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0442	0.0442
Echinococcus granulosus	protein arginine N methyltransferase 7	0.0096	0.0633	0.0523
Toxoplasma gondii	histone arginine methyltransferase PRMT3	0.0096	0.0633	0.0633
Brugia malayi	amine oxidase, flavin-containing family protein	0.0043	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0043	0.0117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0442	0.0343
Onchocerca volvulus		0.0977	0.9075	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0103	0.0103
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0043	0.0117	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1091	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Brugia malayi	hypothetical protein	0.0096	0.0633	0.0633
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0043	0.0117	0.1842
Trypanosoma cruzi	arginine N-methyltransferase, type I	0.0096	0.0633	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0043	0.0117	0.1842
Toxoplasma gondii	bicoid-interacting protein BIN3	0.0096	0.0633	0.0633
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0096	0.0633	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0043	0.0117	0.0014
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0442	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Schistosoma mansoni	amine oxidase	0.0043	0.0117	0.0014
Trypanosoma cruzi	arginine N-methyltransferase, type III	0.0096	0.0633	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0117	0.0117
Leishmania major	UDP-galactopyranose mutase	0.0043	0.0117	0.1842
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0096	0.0633	1
Schistosoma mansoni	protein arginine n-methyltransferase	0.1073	1	1
Loa Loa (eye worm)	protein arginine N-methyltransferase	0.0096	0.0633	0.0633
Echinococcus multilocularis	protein arginine N methyltransferase 7	0.0096	0.0633	0.0523
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0117	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0442	0.0343
Leishmania major	arginine N-methyltransferase, type I	0.0096	0.0633	1
Echinococcus multilocularis	histone arginine methyltransferase CARMER	0.1073	1	1
Brugia malayi	TAR-binding protein	0.0076	0.0442	0.0442
Brugia malayi	Protein arginine N-methyltransferase	0.0096	0.0633	0.0633
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0043	0.0117	0.0117
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0442	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0633	0.0633
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0562	0.5102	1
Schistosoma mansoni	hypothetical protein	0.0096	0.0633	0.0536
Entamoeba histolytica	arginine N-methyltransferase 1, putative	0.0096	0.0633	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0605	0.551	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0285	0.0285
Loa Loa (eye worm)	Carm1-pending protein	0.1073	1	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0043	0.0117	0.5
Toxoplasma gondii	histone arginine methyltransferase PRMT4/CARM1	0.1073	1	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0043	0.0117	1
Trypanosoma cruzi	protein arginine n-methyltransferase 7	0.0096	0.0633	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0043	0.0117	0.0117
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0043	0.0117	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0285	0.0285
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0442	0.0442
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0442	0.0343
Entamoeba histolytica	hypothetical protein	0.0096	0.0633	0.5
Trypanosoma brucei	protein arginine n-methyltransferase 7	0.0096	0.0633	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0605	0.551	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0285	0.0285
Trypanosoma brucei	Protein arginine N-methyltransferase 1 catalytic subunit	0.0096	0.0633	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1091	0.1091
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0117	1
Echinococcus granulosus	methyltransferase protein 5	0.0096	0.0633	0.0523
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0043	0.0117	1
Entamoeba histolytica	arginine N-methyltransferase protein, putative	0.0096	0.0633	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0442	0.0329
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0043	0.0117	0.0014
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0442	0.0343

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.5849 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1872449
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 911992