TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.581 | Formula: C25H39NO4
H donors: 1 H acceptors: 3 LogP: 2.61 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C[C@@]2(C)C(C3C1[C@@]1(C)C[C@@H]([C@@H](C[C@@H]1CC3)O)N1CCOCC1)CC[C@@H]2C(=O)C
InChi: 1S/C25H39NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h16-21,23,28H,4-14H2,1-3H3/t16-,17?,18+,19?,20-,21-,23?,24-,25+/m0/s1
InChiKey: CLFACXVXWDTNGB-SWISGNDGSA-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
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1566	0.1566
Echinococcus granulosus	nAChR subunit	0.0023	0.0564	0.0564
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0564	0.0564
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0023	0.0564	0.0564
Loa Loa (eye worm)	LGC-31 protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1566	0.1566
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0564	0.0564
Echinococcus multilocularis	nAChR subunit	0.0012	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Schistosoma mansoni	peptidylglycine monooxygenase	0.012	0.5085	0.5085
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0564	0.0564
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.012	0.5085	0.5085
Loa Loa (eye worm)	hypothetical protein	0.0226	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0564	0.0564
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0226	1	1
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.4866	0.4866
Onchocerca volvulus		0.0012	0.0081	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0564	0.0564
Entamoeba histolytica	hypothetical protein	0.0012	0.0081	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0023	0.0564	0.0564
Brugia malayi	excitatory GABA receptor EXP-1A	0.0023	0.0564	0.0564
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0564	0.0564
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Onchocerca volvulus	Putative nachr subunit	0.0023	0.0564	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1566	0.1566
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.4866	0.4866
Brugia malayi	Cation transporter family protein	0.0023	0.0564	0.0564
Onchocerca volvulus		0.0023	0.0564	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1566	0.1566
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0023	0.0564	0.0564
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0012	0.0081	0.0081
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0564	0.0564
Echinococcus granulosus	nAChR subunit	0.0012	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1566	0.1566
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0023	0.0564	0.0564
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0023	0.0564	0.0564
Brugia malayi	Cation transporter family protein	0.0023	0.0564	0.0564
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1566	0.1566
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Onchocerca volvulus		0.0023	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0564	0.0564
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0564	0.0564
Echinococcus multilocularis	nAChR subunit	0.0023	0.0564	0.0564
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1566	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Onchocerca volvulus		0.0023	0.0564	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0564	0.0564
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1566	0.1566
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0564	0.0564
Schistosoma mansoni	neurotransmitter gated ion channel	0.0012	0.0081	0.0081
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0564	0.0564
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0012	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Onchocerca volvulus		0.0023	0.0564	1
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0226	1	1
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0012	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0564	0.0564
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0564	0.0564
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0061	0.2342	0.2342
Onchocerca volvulus		0.0023	0.0564	1
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0023	0.0564	0.0564
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1566	0.1566
Loa Loa (eye worm)	GABA receptor subunit	0.0012	0.0081	0.0081
Onchocerca volvulus		0.0023	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Schistosoma mansoni	dopamine-beta-monooxygenase	0.012	0.5085	0.5085
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	MH2 domain containing protein	0.0115	0.4866	0.4866
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0564	0.0564
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0023	0.0564	0.0564
Onchocerca volvulus		0.0012	0.0081	0.1438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0564	0.0564
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0023	0.0564	0.0564
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0023	0.0564	0.0564
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	Cation transporter family protein	0.0023	0.0564	0.0564
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0023	0.0564	0.0564
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0081	0.0081
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0023	0.0564	0.0564
Schistosoma mansoni	nAChR subunit	0.0023	0.0564	0.0564
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.012	0.5085	0.5085
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0012	0.0081	0.0081
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0023	0.0564	0.0564
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0059	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0226	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0564	0.0564

Activities

Activity type	Activity value	Assay description	Source	Reference
HD50 (functional)	= 34.6 uM kg-1	Hypnotic dose was determined by observing loss of righting reflex for a minimum period of 30 sec in 50% of treated mice after i.v. administration.	ChEMBL.	9171876
IC50 (binding)	= 2561 nM	The concentration of the compound required to inhibit 50% of binding of [35S]-TBPS to Gamma-aminobutyric-acid A receptor to rat whole brain membranes.	ChEMBL.	9171876
TI (ADMET)	= 4.6	Therapeutic index of the compound was determined by the ratio between LD50 to HD50	ChEMBL.	9171876

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: 168824

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 65300