TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.625 | Formula: C29H38N2
H donors: 0 H acceptors: 0 LogP: 7.39 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCN(CC1)c1ccc(cc1)C(C12CC3CC(C2)CC(C1)C3)c1ccccc1
InChi: 1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3
InChiKey: YVRGGVNLKYVRQU-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	sigma non-opioid intracellular receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical 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
Leishmania mexicana	C-8 sterol isomerase-like protein	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
Loa Loa (eye worm)	hypothetical protein	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
Candida albicans	sterol C8-C7 isomerase	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
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like 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 donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	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

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
Echinococcus granulosus	zinc finger protein Ran binding	0.0285	0.3113	0.3113
Schistosoma mansoni	hypothetical protein	0.0802	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0802	1	1
Loa Loa (eye worm)	brahma associated protein	0.0802	1	1
Onchocerca volvulus		0.0285	0.3113	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0327	0.3671	0.3671
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0285	0.3113	0.3113
Echinococcus multilocularis	SWI:SNF matrix associated	0.0802	1	1
Loa Loa (eye worm)	hypothetical protein	0.0285	0.3113	0.3113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.07	0.07
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0285	0.3113	0.3113
Echinococcus multilocularis	SWI:SNF matrix associated	0.0802	1	1
Schistosoma mansoni	hypothetical protein	0.0379	0.4365	0.4365
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.064	0.7843	0.7843
Brugia malayi	YY1-associated factor 2	0.0285	0.3113	0.3113
Schistosoma mansoni	hypothetical protein	0.0802	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0802	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0802	1	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0802	1	1
Loa Loa (eye worm)	hypothetical protein	0.0285	0.3113	0.3113
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0285	0.3113	0.3113
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0802	1	1
Onchocerca volvulus		0.0802	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.07	0.07
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.07	0.07
Echinococcus granulosus	Zinc finger RanBP2 type	0.0285	0.3113	0.3113
Brugia malayi	SWIB/MDM2 domain containing protein	0.0802	1	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.064	0.7843	1
Loa Loa (eye worm)	hypothetical protein	0.0285	0.3113	0.3113
Echinococcus multilocularis	geminin	0.0379	0.4365	0.4365
Echinococcus granulosus	ring and YY1 binding protein	0.0285	0.3113	0.3113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.07	0.07
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.07	0.07
Trichomonas vaginalis	conserved hypothetical protein	0.0802	1	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0285	0.3113	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0285	0.3113	0.3113
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0285	0.3113	0.3113
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0802	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0802	1	1
Schistosoma mansoni	fusion	0.0285	0.3113	0.3113
Chlamydia trachomatis	DNA topoisomerase I	0.0802	1	0.5
Echinococcus granulosus	geminin	0.0379	0.4365	0.4365
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0802	1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.07	0.07
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0285	0.3113	0.3113
Schistosoma mansoni	hypothetical protein	0.0802	1	1
Schistosoma mansoni	hypothetical protein	0.0379	0.4365	0.4365
Echinococcus multilocularis	SWI:SNF matrix associated	0.0802	1	1
Onchocerca volvulus		0.0285	0.3113	0.3113
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0802	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0802	1	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0285	0.3113	0.3113
Schistosoma mansoni	TRABID protein (C64 family)	0.0285	0.3113	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0285	0.3113	0.3113
Onchocerca volvulus		0.0285	0.3113	0.3113
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.07	0.07
Trypanosoma brucei	C-8 sterol isomerase, putative	0.064	0.7843	1
Loa Loa (eye worm)	hypothetical protein	0.064	0.7843	0.7843
Onchocerca volvulus		0.0285	0.3113	0.3113
Plasmodium vivax	hypothetical protein, conserved	0.0802	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.07	0.07
Schistosoma mansoni	brg-1 associated factor	0.0802	1	1
Chlamydia trachomatis	SWIB complex protein	0.0802	1	0.5
Schistosoma mansoni	zinc finger protein	0.0285	0.3113	0.3113
Schistosoma mansoni	RNA binding protein	0.0285	0.3113	0.3113
Schistosoma mansoni	hypothetical protein	0.0285	0.3113	0.3113
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.07	0.07
Echinococcus multilocularis	ring and YY1 binding protein	0.0285	0.3113	0.3113
Echinococcus multilocularis	zinc finger protein Ran binding	0.0285	0.3113	0.3113
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0285	0.3113	0.3113
Leishmania major	C-8 sterol isomerase-like protein	0.064	0.7843	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 6.39 uM	Growth inhibition of human HCT116 cells after 48 hrs by SRB assay	ChEMBL.	22512908
IC50 (binding)	= 2.9 nM	Displacement of [3H](+)pentazocine from sigma-1 receptor expressed in human Jurkat cell membranes after 2 hrs by liquid scintillation spectroscopy	ChEMBL.	22512908

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: CHEMBL2023824

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 1643396