TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451 | Formula: C27H31ClN2O2
H donors: 3 H acceptors: 2 LogP: 5.1 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OCCC(C(=O)NCc1ccc(cc1)Cl)NCCCC(c1ccccc1)c1ccccc1
InChi: 1S/C27H31ClN2O2/c28-24-15-13-21(14-16-24)20-30-27(32)26(17-19-31)29-18-7-12-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,29,31H,7,12,17-20H2,(H,30,32)
InChiKey: AGZVNMPXTHSCIH-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
Mus musculus	solute carrier family 6 (neurotransmitter transporter, GABA), member 13	Starlite/ChEMBL	References
Mus musculus	solute carrier family 6 (neurotransmitter transporter, GABA), member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 2, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent creatine transporter 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K10420 dynein light chain Tctex-type 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 3, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter, GABA), member 11	627 aa	577 aa	33.8 %
Plasmodium falciparum	transporter, putative	solute carrier family 6 (neurotransmitter transporter, GABA), member 13	602 aa	484 aa	20.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	thyroid hormone receptor	0.0091	0.0104	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0091	0.0104	0.0474
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0522	0.1045	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0091	0.0104	0.012
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0246	0.0442	0.0509
Onchocerca volvulus	Bile acid receptor homolog	0.0091	0.0104	0.0999
Brugia malayi	Nuclear hormone receptor-like 1	0.0091	0.0104	0.0474
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0091	0.0104	0.0104
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0091	0.0104	0.0104
Echinococcus multilocularis	FTZ F1 alpha	0.0091	0.0104	0.0104
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0091	0.0104	0.0104
Echinococcus granulosus	FTZ F1 alpha	0.0091	0.0104	0.0104
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0091	0.0104	0.0474
Treponema pallidum	ATP-dependent RNA helicase	0.0522	0.1045	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1053	0.2202	0.2202
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0061	0.0277
Schistosoma mansoni	coup transcription factor	0.0091	0.0104	0.012
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0051
Onchocerca volvulus		0.0091	0.0104	0.0999
Brugia malayi	photoreceptor-specific nuclear receptor	0.0091	0.0104	0.0474
Loa Loa (eye worm)	RNA binding protein	0.0131	0.0193	0.0879
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.0132	0.0601
Brugia malayi	TAR-binding protein	0.0131	0.0193	0.0879
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.0132	0.0601
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0442	0.2008
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0522	0.1045	0.1203
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0522	0.1045	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0091	0.0104	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0442	0.2008
Echinococcus multilocularis	kinesin family 1	0.4629	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0131	0.0193	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0051
Brugia malayi	eukaryotic initiation factor 4A	0.0522	0.1045	0.4747
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0522	0.1045	0.1045
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0246	0.0442	0.0509
Echinococcus multilocularis	geminin	0.0352	0.0674	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0522	0.1045	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Brugia malayi	RNA binding protein	0.0131	0.0193	0.0879
Schistosoma mansoni	thyroid hormone receptor	0.0091	0.0104	0.012
Schistosoma mansoni	kinesin eg-5	0.0601	0.1218	0.1402
Leishmania major	eukaryotic initiation factor 4a, putative	0.0522	0.1045	1
Brugia malayi	hypothetical protein	0.0048	0.0011	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1045	0.4747
Leishmania major	eukaryotic initiation factor 4a, putative	0.0522	0.1045	1
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.0193	0.0223
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0091	0.0104	0.0474
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0091	0.0104	0.0104
Echinococcus granulosus	ecdysone induced protein 78C	0.0091	0.0104	0.0104
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1053	0.2202	0.2202
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.0132	0.0601
Brugia malayi	Kinesin motor domain containing protein	0.0601	0.1218	0.5531
Schistosoma mansoni	hypothetical protein	0.4028	0.8689	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0091	0.0104	0.012
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0091	0.0104	0.012
Giardia lamblia	Kinesin-5	0.0601	0.1218	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0061	0.0277
Schistosoma mansoni	retinoic acid receptor RXR	0.0091	0.0104	0.012
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0522	0.1045	0.1045
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0091	0.0104	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1053	0.2202	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0365	0.0702	0.319
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0246	0.0442	0.0509
Schistosoma mansoni	nuclear hormone receptor	0.0091	0.0104	0.012
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0132	0.0601
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0522	0.1045	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.0193	0.0223
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0246	0.0442	0.0442
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1053	0.2202	1
Schistosoma mansoni	serine/threonine protein kinase	0.0365	0.0702	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0522	0.1045	1
Brugia malayi	nuclear hormone receptor	0.0091	0.0104	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0051
Onchocerca volvulus	Protein ultraspiracle homolog	0.0091	0.0104	0.0999
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.0193	0.0223
Brugia malayi	nuclear receptor RXR	0.0048	0.0011	0.0051
Brugia malayi	nuclear receptor NHR-88	0.0091	0.0104	0.0474
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0522	0.1045	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0091	0.0104	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0091	0.0104	0.0474
Toxoplasma gondii	kinesin motor domain-containing protein	0.0601	0.1218	1
Brugia malayi	steroid hormone receptor	0.0091	0.0104	0.0474
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0522	0.1045	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0091	0.0104	0.0474
Entamoeba histolytica	kinesin, putative	0.0601	0.1218	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0091	0.0104	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.0193	0.0223
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0091	0.0104	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0091	0.0104	0.0474
Plasmodium vivax	kinesin-5	0.0601	0.1218	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0091	0.0104	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0091	0.0104	0.0474
Schistosoma mansoni	hypothetical protein	0.0352	0.0674	0.0775
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0091	0.0104	0.012
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0091	0.0104	0.012
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0091	0.0104	0.012
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0601	0.1218	0.5531
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0091	0.0104	0.0474
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0091	0.0104	0.012
Brugia malayi	ecdysteroid receptor	0.0091	0.0104	0.0474
Brugia malayi	Nuclear hormone receptor-like 1	0.0048	0.0011	0.0051
Echinococcus granulosus	geminin	0.0352	0.0674	0.0674
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0091	0.0104	0.0104
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0048	0.0011	0.0051
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0522	0.1045	1
Loa Loa (eye worm)	TAR-binding protein	0.0131	0.0193	0.0879
Loa Loa (eye worm)	steroid hormone receptor	0.0091	0.0104	0.0474
Schistosoma mansoni	hypothetical protein	0.0352	0.0674	0.0775
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0091	0.0104	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0048	0.0011	0.0011
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0091	0.0104	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0104	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0091	0.0104	0.0474
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.1005	0.2098	0.2414
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0522	0.1045	0.1045
Brugia malayi	Steroid receptor seven-up type 2	0.0091	0.0104	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.0193	0.0223
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0048	0.0011	0.0013
Brugia malayi	hypothetical protein	0.0048	0.0011	0.0051
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0091	0.0104	0.0474
Brugia malayi	Nuclear hormone receptor-like 1	0.0048	0.0011	0.0051
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0522	0.1045	0.1045
Echinococcus multilocularis	ecdysone induced protein 78C	0.0091	0.0104	0.0104
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0091	0.0104	0.0104
Echinococcus multilocularis	tar DNA binding protein	0.0131	0.0193	0.0193
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0246	0.0442	0.0442
Brugia malayi	RNA recognition motif domain containing protein	0.0131	0.0193	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0011	0.0051
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0091	0.0104	0.0999
Echinococcus granulosus	tar DNA binding protein	0.0131	0.0193	0.0193
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0091	0.0104	0.0474
Schistosoma mansoni	hypothetical protein	0.0071	0.0061	0.007
Plasmodium falciparum	kinesin-5	0.0601	0.1218	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0522	0.1045	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0091	0.0104	0.0474
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0091	0.0104	0.0104
Brugia malayi	Protein kinase domain containing protein	0.0365	0.0702	0.319
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0048	0.0011	0.0011
Schistosoma mansoni	RAR-like nuclear receptor	0.0091	0.0104	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0091	0.0104	0.0474
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0091	0.0104	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0091	0.0104	0.0474
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0048	0.0011	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.63	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.83	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.96	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
Ki (binding)	= 4.25	Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay	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: CHEMBL2414187

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 1771711