TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.583 | Formula: C25H39NO
H donors: 0 H acceptors: 0 LogP: 7.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1CCCC2CCCN1CCC(CC1)C1CCCCC1
InChi: 1S/C25H39NO/c1-27-25-14-6-12-23-22(10-5-13-24(23)25)11-7-17-26-18-15-21(16-19-26)20-8-3-2-4-9-20/h6,12,14,20-22H,2-5,7-11,13,15-19H2,1H3
InChiKey: MRPKDJVATMDGCK-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
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References
Cavia porcellus	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	ERG2 and Sigma1 receptor 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 brucei gambiense	C-8 sterol isomerase, putative	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
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
Candida albicans	sterol C8-C7 isomerase	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
Candida albicans	sterol C8-C7 isomerase	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
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 brucei	C-8 sterol isomerase, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	229 aa	213 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	beta-lactamase	0.0037	0.067	0.5
Brugia malayi	beta-lactamase	0.0037	0.067	0.0634
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0413	0.5
Toxoplasma gondii	ABC1 family protein	0.0037	0.067	0.3755
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.067	0.0634
Trypanosoma brucei	Emopamil binding protein, putative	0.0166	0.3632	0.3357
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.067	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0415	0.9328	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.067	0.0268
Echinococcus granulosus	geminin	0.0342	0.7658	0.821
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.067	0.5
Trypanosoma cruzi	Emopamil binding protein, putative	0.0166	0.3632	0.3357
Brugia malayi	hypothetical protein	0.0016	0.0208	0.0171
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0166	0.3632	0.3357
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.067	0.0268
Onchocerca volvulus		0.0037	0.067	0.054
Leishmania major	hypothetical protein, conserved	0.0037	0.067	0.0268
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0413	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Mycobacterium ulcerans	lipase LipD	0.0037	0.067	0.5
Mycobacterium ulcerans	hypothetical protein	0.0037	0.067	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.0094	0.0101
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.067	0.5
Schistosoma mansoni	hypothetical protein	0.0415	0.9328	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.067	0.5
Onchocerca volvulus		0.0037	0.067	0.054
Schistosoma mansoni	cpg binding protein	0.0031	0.0539	0.0578
Brugia malayi	beta-lactamase family protein	0.0037	0.067	0.0634
Onchocerca volvulus		0.0166	0.3632	1
Schistosoma mansoni	hypothetical protein	0.0342	0.7658	0.821
Leishmania major	hypothetical protein, conserved	0.0166	0.3632	0.3357
Trichomonas vaginalis	esterase, putative	0.0037	0.067	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.067	0.0718
Echinococcus multilocularis	geminin	0.0342	0.7658	0.821
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0539	0.0578
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	1
Brugia malayi	hypothetical protein	0.0025	0.0413	0.0377
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.5173	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.067	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.067	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0413	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0041	0.0044
Trypanosoma cruzi	Emopamil binding protein, putative	0.0166	0.3632	0.3357
Loa Loa (eye worm)	beta-lactamase	0.0037	0.067	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0094	0.0101
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.067	0.0268
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0094	0.0101
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.067	0.5
Onchocerca volvulus		0.0037	0.067	0.054
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.067	0.0632
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.067	1
Brugia malayi	beta-lactamase family protein	0.0037	0.067	0.0634
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0501	0.0465
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1248	0.1338
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.067	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0166	0.3632	0.3357
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0041	0.0044
Echinococcus granulosus	cpg binding protein	0.0031	0.0539	0.0578
Mycobacterium leprae	Probable lipase LipE	0.0037	0.067	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0501	0.0462
Schistosoma mansoni	hypothetical protein	0.0342	0.7658	0.821
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1097	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.067	0.0718
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0166	0.3632	0.3357
Schistosoma mansoni	cpg binding protein	0.0029	0.0501	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0227	0.503	0.501
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.067	0.5
Schistosoma mansoni	cpg binding protein	0.0031	0.0539	0.0578
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.067	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.0632
Echinococcus granulosus	dnaJ subfamily B	0.0415	0.9328	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.64 microM	Antiproliferative activity against human SK-N-SH cells after 48 hrs by MTT assay	ChEMBL.	19842660
Ki (binding)	= 7.4 nM	Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay	ChEMBL.	19842660
Ki (binding)	= 143 nM	Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay	ChEMBL.	19842660
Ki (binding)	= 143 nM	Displacement of (+)-[3H]-pentazocine from sigma-1 opioid receptor in guinea pig brain	ChEMBL.	23734634
Ki (binding)	= 143 nM	Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis	ChEMBL.	25462269

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19842660

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: CHEMBL583580

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1082390