TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.022 | Formula: C29H31ClN2O2
H donors: 2 H acceptors: 2 LogP: 5.58 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChi: 1S/C29H31ClN2O2/c30-26-14-8-7-13-25(26)21-31-29(34)27(17-20-33)32-18-15-24(16-19-32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,27,33H,15-21H2,(H,31,34)
InChiKey: CNIIPZZSJXBPPG-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
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0085	0.0523	0.0523
Brugia malayi	nuclear receptor RXR	0.004	0.0051	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0085	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Echinococcus granulosus	nuclear receptor nhr 48	0.004	0.0051	0.0051
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0159	0.1298	0.1298
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0288	0.0302
Brugia malayi	nuclear receptor NHR-67	0.004	0.0051	0.0051
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0098	0.0103
Brugia malayi	TAR-binding protein	0.0063	0.0288	0.0288
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.004	0.0051	0.0054
Schistosoma mansoni	RAR-like nuclear receptor	0.0085	0.0523	0.0549
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0085	0.0523	0.0523
Trypanosoma brucei	glucosidase, putative	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Onchocerca volvulus		0.0085	0.0523	0.359
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0102	0.0102
Brugia malayi	nuclear receptor RXR	0.0045	0.0102	0.0102
Brugia malayi	hypothetical protein	0.0045	0.0102	0.0102
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.004	0.0051	0.0051
Echinococcus granulosus	geminin	0.0168	0.139	0.139
Schistosoma mansoni	thyroid hormone receptor	0.0085	0.0523	0.0549
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0288	0.0288
Brugia malayi	conserved hypotetical protein	0.004	0.0051	0.0051
Entamoeba histolytica	kinesin, putative	0.0106	0.0742	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0159	0.1298	0.1298
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0098	0.0098
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.004	0.0051	0.0051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0098	0.0098
Brugia malayi	steroid hormone receptor	0.0085	0.0523	0.0523
Brugia malayi	nuclear hormone receptor family member nhr-6	0.004	0.0051	0.0051
Echinococcus granulosus	ecdysone induced protein 78C	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0085	0.0523	0.0523
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0102	0.0102
Echinococcus multilocularis	geminin	0.0168	0.139	0.139
Schistosoma mansoni	kinesin eg-5	0.0106	0.0742	0.0779
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0288	0.0288
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0988	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0288	0.0302
Brugia malayi	tailless protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0085	0.0523	0.0523
Schistosoma mansoni	zinc finger protein	0.004	0.0051	0.0054
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Onchocerca volvulus	Glucosylceramidase homolog	0.0165	0.1365	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Schistosoma mansoni	nuclear hormone receptor	0.004	0.0051	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0102	0.0102
Echinococcus multilocularis	kinesin family 1	0.0816	0.8194	0.8194
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Schistosoma mansoni	retinoic acid receptor RXR	0.0085	0.0523	0.0549
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0085	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Echinococcus multilocularis	FTZ F1 alpha	0.0085	0.0523	0.0523
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0045	0.0102	0.0102
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0252	0.2274	0.2274
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.004	0.0051	0.0051
Brugia malayi	nuclear receptor NHR-88	0.004	0.0051	0.0051
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0085	0.0523	0.0523
Brugia malayi	nuclear receptor NHR-88	0.0085	0.0523	0.0523
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0159	0.1298	0.1298
Brugia malayi	Nuclear hormone receptor E75	0.004	0.0051	0.0051
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0045	0.0102	0.0107
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.0051	0.0051
Loa Loa (eye worm)	nuclear hormone receptor	0.004	0.0051	0.0051
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0085	0.0523	0.0523
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0288	0.0302
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0159	0.1298	0.1298
Toxoplasma gondii	kinesin motor domain-containing protein	0.0106	0.0742	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Schistosoma mansoni	hypothetical protein	0.0168	0.139	0.1458
Schistosoma mansoni	alpha-glucosidase	0.0137	0.1066	0.1118
Echinococcus granulosus	kinesin family 1	0.0816	0.8194	0.8194
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0085	0.0523	0.0549
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Brugia malayi	RNA binding protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0148	0.0148
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0045	0.0102	0.0107
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0148	0.0148
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0085	0.0523	0.359
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0085	0.0523	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.004	0.0051	0.0051
Brugia malayi	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.0051	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.1458	0.6412
Loa Loa (eye worm)	nuclear receptor NHR-67	0.004	0.0051	0.0051
Plasmodium vivax	kinesin-5	0.0106	0.0742	0.5
Schistosoma mansoni	nuclear receptor	0.004	0.0051	0.0054
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0085	0.0523	0.0523
Echinococcus multilocularis	nuclear receptor nhr 48	0.004	0.0051	0.0051
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0988	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0045	0.0102	0.0102
Brugia malayi	Nuclear hormone receptor E75	0.004	0.0051	0.0051
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0085	0.0523	0.0523
Onchocerca volvulus	Protein ultraspiracle homolog	0.0085	0.0523	0.359
Brugia malayi	photoreceptor-specific nuclear receptor	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0085	0.0523	0.0523
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0085	0.0523	0.0549
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0085	0.0523	0.0523
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0106	0.0742	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0085	0.0523	0.0523
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0085	0.0523	0.0523
Brugia malayi	Kinesin motor domain containing protein	0.0106	0.0742	0.0742
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0943	0.9528	1
Onchocerca volvulus		0.0092	0.0595	0.4138
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0085	0.0523	0.0523
Brugia malayi	hypothetical protein	0.004	0.0051	0.0051
Brugia malayi	Steroid receptor seven-up type 2	0.0085	0.0523	0.0523
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0085	0.0523	0.0523
Echinococcus granulosus	lysosomal alpha glucosidase	0.0159	0.1298	0.1298
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0098	0.0103
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0288	0.0302
Brugia malayi	nuclear hormone receptor family member odr-7	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0102	0.0102
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0098	0.0098
Schistosoma mansoni	nuclear hormone receptor	0.0085	0.0523	0.0549
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0085	0.0523	0.0523
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.004	0.0051	0.0051
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0288	0.0288
Brugia malayi	ecdysteroid receptor	0.0085	0.0523	0.0523
Schistosoma mansoni	coup transcription factor	0.0085	0.0523	0.0549
Echinococcus granulosus	Nuclear hormone receptor HR96	0.004	0.0051	0.0051
Brugia malayi	Nuclear hormone receptor-like 1	0.0085	0.0523	0.0523
Schistosoma mansoni	nuclear receptor nhr-48	0.004	0.0051	0.0054
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0288	0.0288
Brugia malayi	nuclear hormone receptor	0.0085	0.0523	0.0523
Schistosoma mansoni	alpha-glucosidase	0.0137	0.1066	0.1118
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0102	0.0102
Giardia lamblia	Kinesin-5	0.0106	0.0742	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0148	0.0148
Echinococcus multilocularis	ecdysone induced protein 78C	0.0085	0.0523	0.0523
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0085	0.0523	0.0523
Brugia malayi	ecdysone receptor	0.004	0.0051	0.0051
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.004	0.0051	0.0051
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0085	0.0523	0.0549
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0098	0.0098
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0085	0.0523	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0523	0.0523
Schistosoma mansoni	hypothetical protein	0.071	0.7082	0.7432
Schistosoma mansoni	hypothetical protein	0.0168	0.139	0.1458
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0085	0.0523	0.0523
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0102	0.0102
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0085	0.0523	0.0523
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0085	0.0523	0.0523
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Loa Loa (eye worm)	DR-78	0.004	0.0051	0.0051
Schistosoma mansoni	thyroid hormone receptor	0.0085	0.0523	0.0549
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0988	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0085	0.0523	0.0549
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Brugia malayi	orphan nuclear receptor NR2E1	0.004	0.0051	0.0051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0098	0.0098
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0085	0.0523	0.0523
Brugia malayi	hypothetical protein	0.0045	0.0102	0.0102
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0085	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0098	0.0098
Brugia malayi	nuclear hormone receptor	0.004	0.0051	0.0051
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0085	0.0523	0.0549
Onchocerca volvulus	Bile acid receptor homolog	0.0085	0.0523	0.359
Schistosoma mansoni	nuclear receptor	0.004	0.0051	0.0054
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.1458	0.6412
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Schistosoma mansoni	nuclear hormone receptor	0.004	0.0051	0.0054
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0288	0.0288
Echinococcus granulosus	FTZ F1 alpha	0.0085	0.0523	0.0523
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0085	0.0523	0.0523
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0098	0.0103
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0045	0.0102	0.0102
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0252	0.2274	0.2274
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.004	0.0051	0.0051
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0288	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0085	0.0523	0.0523
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.1365	0.6002
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0085	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.004	0.0051	0.0051
Trichomonas vaginalis	glucosylceramidase, putative	0.0252	0.2274	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0085	0.0523	0.0523
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0085	0.0523	0.0523
Plasmodium falciparum	kinesin-5	0.0106	0.0742	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0085	0.0523	0.0523

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 58 %	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells assessed as residual uptake at 100 uM relative to control	ChEMBL.	23859778
Activity (binding)	= 68 %	Binding affinity to mouse GAT1 stably transfected in HEK293 cells assessed as residual binding at 100 uM relative to control	ChEMBL.	23859778
IC50 (binding)	= 4.12	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.25	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778

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: CHEMBL2414191

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1771715