TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.657 | Formula: C29H34N2O2S
H donors: 0 H acceptors: 2 LogP: 6.07 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1[C@H]2[C@@H]3CC[C@H]([C@H]2CN([C@H]1c1ccn(c1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C)C3
InChi: 1S/C29H34N2O2S/c1-20-8-12-26(13-9-20)34(32,33)31-19-27-23-10-11-24(16-23)28(27)21(2)29(31)25-14-15-30(18-25)17-22-6-4-3-5-7-22/h3-9,12-15,18,21,23-24,27-29H,10-11,16-17,19H2,1-2H3/t21-,23+,24-,27-,28+,29-/m1/s1
InChiKey: DTPLKCOBKRPVRE-LTQZIRQTSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	GnHR receptor homolog	0.0019	0.0203	0.023
Schistosoma mansoni	hypothetical protein	0.0033	0.1062	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.2985	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.5372	0.6093
Schistosoma mansoni	lamin	0.0028	0.0808	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	AKH receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	neuropeptide F receptor	0.0019	0.0203	0.023
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0019	0.0203	0.023
Brugia malayi	MH2 domain containing protein	0.0144	0.787	0.8927
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0019	0.0203	0.023
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.1062	0.1205
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Echinococcus granulosus	lamin dm0	0.0028	0.0808	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0808	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.088
Brugia malayi	Dopamine receptor protein 2	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Echinococcus granulosus	GPCR family 2	0.0033	0.1062	0.0877
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.787	0.8927
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1062	0.1205
Brugia malayi	RE15519p	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.016	0.8817	1
Brugia malayi	larval opioid receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.787	0.8927
Echinococcus granulosus	lamin	0.0028	0.0808	0.0617
Brugia malayi	Cytochrome P450 family protein	0.003	0.0907	0.1029
Brugia malayi	Serotonin receptor	0.0019	0.0203	0.023
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0808	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	TYRA-2 protein	0.0019	0.0203	0.023
Schistosoma mansoni	hypothetical protein	0.0071	0.3377	0.324
Brugia malayi	G-protein coupled receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0808	0.0916
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.1062	0.1205
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.2985	0.284
Onchocerca volvulus		0.016	0.8817	1
Schistosoma mansoni	hypothetical protein	0.0033	0.1062	0.0877
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.3377	0.383
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2985	0.5
Brugia malayi	G protein-coupled receptor	0.0019	0.0203	0.023
Echinococcus multilocularis	musashi	0.0028	0.0808	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	G-protein coupled receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	melatonin receptor type 1A	0.0019	0.0203	0.023
Echinococcus granulosus	intermediate filament protein	0.0028	0.0808	0.0617
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.2985	0.284
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0808	0.0617
Echinococcus multilocularis	lamin	0.0028	0.0808	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	neuropeptide F receptor	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	putative neuropeptide receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.1062	0.1205
Brugia malayi	putative neuropeptide receptor NPR1	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.2985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	G-protein coupled receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.5372	0.6093
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.2985	0.284
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	neuropeptide F receptor	0.0019	0.0203	0.023
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.1062	0.0877
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	G-protein coupled receptor	0.0019	0.0203	0.023
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.5372	0.6093
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.1062	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Schistosoma mansoni	hypothetical protein	0.0033	0.1062	0.0877
Brugia malayi	hypothetical protein	0.016	0.8817	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.3377	0.383
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.0907	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	ORL1-like opioid receptor	0.0019	0.0203	0.023
Brugia malayi	sulfakinin receptor protein	0.0019	0.0203	0.023
Brugia malayi	neuropeptide F receptor	0.0019	0.0203	0.023
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.1062	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Echinococcus multilocularis	lamin dm0	0.0028	0.0808	0.0617
Brugia malayi	follicle stimulating hormone receptor	0.0019	0.0203	0.023
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0019	0.0203	0.023
Brugia malayi	Dopamine receptor protein 1	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	intermediate filament protein	0.0028	0.0808	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0019	0.0203	0.023
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.2985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0808	0.0916
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0019	0.0203	0.023
Schistosoma mansoni	hypothetical protein	0.0033	0.1062	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Schistosoma mansoni	lamin	0.0028	0.0808	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.1062	0.0877
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0103	0.5372	0.6093
Onchocerca volvulus		0.0028	0.0808	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	Serotonin receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0019	0.0203	0.023
Brugia malayi	Melatonin receptor type 1A	0.0019	0.0203	0.023
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.2985	0.284
Echinococcus multilocularis	GPCR, family 2	0.0033	0.1062	0.0877
Brugia malayi	Dopamine receptor	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Onchocerca volvulus		0.0028	0.0808	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0019	0.0203	0.023
Brugia malayi	hypothetical protein	0.0019	0.0203	0.023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0203	0.023

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference

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: CHEMBL1710032

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1516628