TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.943 | Formula: C20H25ClN2O2S
H donors: 2 H acceptors: 2 LogP: 3.67 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1Cc2c(C[C@H]1N1CCC(CC1)C(=O)c1cccs1)cccc2N.Cl
InChi: 1S/C20H24N2O2S.ClH/c21-16-4-1-3-14-11-17(18(23)12-15(14)16)22-8-6-13(7-9-22)20(24)19-5-2-10-25-19;/h1-5,10,13,17-18,23H,6-9,11-12,21H2;1H/t17-,18-;/m1./s1
InChiKey: IJRBKEFCCMRBTN-JAXOOIEVSA-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
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References
Torpedo californica	Vesicular acetylcholine transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	427 aa	38.6 %
Brugia malayi	Abnormal catecholamine distribution protein 1	Vesicular acetylcholine transporter	515 aa	431 aa	37.6 %
Onchocerca volvulus		Vesicular acetylcholine transporter	515 aa	456 aa	53.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cpg binding protein	0.0036	0.0726	0.1217
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1141	0.1773
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.1141	0.101
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.1141	0.1008
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5968	0.5908
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0148	0.008
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0101	0.0169
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1141	0.1912
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1141	0.1773
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0682	0.0542
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5968	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1141	0.1912
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.1141	0.1773
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5968	0.5907
Trichomonas vaginalis	helicase, putative	0.0008	0.0084	1
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Schistosoma mansoni	cpg binding protein	0.0036	0.0726	0.1217
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0227	0.5066	0.4992
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0084	1
Echinococcus multilocularis	cpg binding protein	0.0036	0.0726	0.1066
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Echinococcus granulosus	cpg binding protein	0.0036	0.0726	0.1066
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0065	0.1374	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.1141	0.1773
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0084	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5968	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0682	0.1143
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0148	0.008
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0084	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.1141	0.1912
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5968	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0072	0.155	0.2597
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5968	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	0.5
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0084	1
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0682	0.0545
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.002	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 134 nM	Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles	ChEMBL.	20218624
Ki (binding)	= 1000 nM	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	20218624

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: CHEMBL1204044

Bibliographic References

No literature references available for this target.

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Detailed information for compound 946379