TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 660.007 | Formula: C41H61N3O2S
H donors: 2 H acceptors: 2 LogP: 8.53 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)N1CCN(CC1)C(=S)Nc1ccccc1
InChi: 1S/C41H61N3O2S/c1-27-15-20-41(35(46)43-23-25-44(26-24-43)36(47)42-29-11-9-8-10-12-29)22-21-39(6)30(34(41)28(27)2)13-14-32-38(5)18-17-33(45)37(3,4)31(38)16-19-40(32,39)7/h8-13,27-28,31-34,45H,14-26H2,1-7H3,(H,42,47)/t27-,28+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1
InChiKey: BQUKGXOMKYEZDU-OTDPZZKISA-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
Schistosoma mansoni	amine GPCR	0.0088	0	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0088	0	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0088	0	0.5
Schistosoma mansoni	hypothetical protein	0.0088	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0088	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0088	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0088	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0088	0	0.5
Schistosoma mansoni	amine GPCR	0.0088	0	0.5
Schistosoma mansoni	hypothetical protein	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	myosin xvIII	0.0088	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0088	0	0.5
Schistosoma mansoni	amine GPCR	0.0088	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0088	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0088	0	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0088	0	0.5
Schistosoma mansoni	adenoreceptor	0.0088	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0088	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0088	0	0.5
Schistosoma mansoni	hypothetical protein	0.0088	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0088	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0088	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	amine GPCR	0.0088	0	0.5
Echinococcus granulosus	aminopeptidase N	0.0182	1	1
Schistosoma mansoni	neuropeptide f receptor 76f	0.0088	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0088	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0153	0.6922	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1245	0.1799
Schistosoma mansoni	growth hormone secretagogue receptor	0.0088	0	0.5
Onchocerca volvulus		0.0182	1	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0088	0	0.5
Echinococcus multilocularis	aminopeptidase N	0.0182	1	1
Schistosoma mansoni	hypothetical protein	0.0088	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0088	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	amine GPCR	0.0088	0	0.5
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0129	0.4323	0.6246
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0088	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0088	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0088	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0088	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0088	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0088	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 64.35 uM	Cytotoxicity against human MGC803 cells assessed as cell viability after 48 hrs by MTT assay	ChEMBL.	25841199

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: CHEMBL3417815

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 1932309