TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.771 | Formula: C32H46O3S
H donors: 3 H acceptors: 3 LogP: 6.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H]1C[C@H](O)C/C(=C/C=C/2\CCC[C@]3([C@H]2CCC3[C@H](CSc2cccc(c2)C(O)(C)C)C)C)/C1=C
InChi: 1S/C32H46O3S/c1-21(20-36-28-10-6-9-26(18-28)31(3,4)35)29-13-14-30-23(8-7-15-32(29,30)5)11-12-24-16-27(34)17-25(19-33)22(24)2/h6,9-12,18,21,25,27,29-30,33-35H,2,7-8,13-17,19-20H2,1,3-5H3/b23-11+,24-12-/t21-,25+,27+,29?,30-,32+/m0/s1
InChiKey: RMHZNEZXXNAVOX-XQRWEETDSA-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
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0173	0.1166	0.1431
Echinococcus granulosus	protein kinase C gamma type	0.0999	0.8857	0.8772
Echinococcus multilocularis	RNA directed DNA polymerase	0.08	0.7004	0.6781
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0126	0.0727	0.0864
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0123	0.0692	0.085
Brugia malayi	Ras association domain family 1 isoform A	0.0123	0.0692	0.0822
Brugia malayi	Variant SH3 domain containing protein	0.0123	0.0692	0.0822
Schistosoma mansoni	serine/threonine kinase	0.0173	0.1166	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0173	0.1166	0.1431
Loa Loa (eye worm)	hypothetical protein	0.0148	0.093	0.1141
Brugia malayi	protein kinase C3,putative	0.0126	0.0727	0.0864
Brugia malayi	RhoGAP domain containing protein	0.0123	0.0692	0.0822
Schistosoma mansoni	protein kinase C mu	0.0126	0.0727	0.0037
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0173	0.1166	0.1431
Mycobacterium ulcerans	hypothetical protein	0.0154	0.0987	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0173	0.1166	0.2262
Schistosoma mansoni	serine/threonine protein kinase	0.0173	0.1166	0.0509
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.0987	0.5
Brugia malayi	Protein kinase domain containing protein	0.0173	0.1166	0.1385
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0173	0.1166	0.1431
Loa Loa (eye worm)	raf kinase	0.0123	0.0692	0.085
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0829	0.7276	0.8932
Brugia malayi	Protein kinase domain containing protein	0.0126	0.0727	0.0864
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Schistosoma mansoni	serine/threonine protein kinase	0.0173	0.1166	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.0126	0.0727	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Brugia malayi	Pleckstrin Homology Domain	0.0123	0.0692	0.0822
Echinococcus multilocularis	protein kinase c iota type	0.0296	0.2308	0.1736
Schistosoma mansoni	unc-13 (munc13)	0.0148	0.093	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0173	0.1166	0.0509
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Entamoeba histolytica	protein kinase, putative	0.0173	0.1166	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0173	0.1166	0.0509
Echinococcus granulosus	protein kinase c iota type	0.0296	0.2308	0.1736
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Brugia malayi	Protein kinase domain containing protein	0.0173	0.1166	0.1385
Brugia malayi	diacylglycerol kinase	0.0123	0.0692	0.0822
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.1122	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Brugia malayi	C1-like domain containing protein	0.0126	0.0727	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Entamoeba histolytica	protein kinase, putative	0.0173	0.1166	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0173	0.1166	0.0509
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0123	0.0692	0.085
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0173	0.1166	0.1431
Schistosoma mansoni	unc-13 (munc13)	0.0148	0.093	0.0255
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0126	0.0727	0.0893
Brugia malayi	Protein kinase c protein 2	0.0952	0.8419	1
Echinococcus multilocularis	unc 13 (munc13)	0.0148	0.093	0.0255
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0126	0.0727	0.0893
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0173	0.1166	0.0509
Echinococcus granulosus	NDR protein kinase	0.0173	0.1166	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0173	0.1166	0.1385
Schistosoma mansoni	serine/threonine protein kinase	0.1122	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0322	0.2546	0.1991
Onchocerca volvulus		0.0148	0.093	1
Loa Loa (eye worm)	hypothetical protein	0.0923	0.8147	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0293	0.2278	1
Brugia malayi	diacylglycerol kinase	0.0123	0.0692	0.0822
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.08	0.7004	0.6781
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0293	0.2278	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0173	0.1166	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0126	0.0727	0.0037
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0148	0.093	0.0255
Entamoeba histolytica	protein kinase, putative	0.0173	0.1166	1
Echinococcus granulosus	protein kinase c epsilon type	0.0322	0.2546	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Brugia malayi	protein kinase C II.	0.0322	0.2546	0.3024
Echinococcus granulosus	serine:threonine protein kinase N2	0.0173	0.1166	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.0126	0.0727	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0173	0.1166	0.1431
Brugia malayi	RhoGAP domain containing protein	0.0123	0.0692	0.0822
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0173	0.1166	0.1431
Schistosoma mansoni	serine/threonine protein kinase	0.0173	0.1166	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.0841	0.3643
Schistosoma mansoni	protein kinase C	0.0148	0.093	0.0255
Brugia malayi	Protein kinase domain containing protein	0.0173	0.1166	0.1385
Echinococcus granulosus	unc 13 munc13	0.0148	0.093	0.0255
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0293	0.2278	1
Entamoeba histolytica	protein kinase, putative	0.0173	0.1166	1
Loa Loa (eye worm)	hypothetical protein	0.08	0.7004	0.8597
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1166	0.1431
Trichomonas vaginalis	AGC family protein kinase	0.0173	0.1166	1
Echinococcus multilocularis	serine threonine protein kinase	0.0999	0.8857	0.8772
Schistosoma mansoni	atypical protein kinase C	0.0296	0.2308	0.1736
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0123	0.0692	0.085
Schistosoma mansoni	serine/threonine protein kinase	0.0173	0.1166	0.0509
Echinococcus granulosus	RNA directed DNA polymerase	0.08	0.7004	0.6781
Schistosoma mansoni	serine/threonine protein kinase	0.1122	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0173	0.1166	0.0509
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0148	0.093	0.0255
Brugia malayi	Hr1 repeat family protein	0.0173	0.1166	0.1385
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0173	0.1166	0.0509
Toxoplasma gondii	AGC kinase	0.0173	0.1166	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0173	0.1166	0.0509
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0692	0.085
Brugia malayi	RhoGEF domain containing protein	0.0123	0.0692	0.0822
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0322	0.2546	0.3125
Schistosoma mansoni	serine/threonine protein kinase	0.0322	0.2546	0.1991
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0126	0.0727	0.0037
Leishmania major	mitochondrial DNA polymerase beta	0.0293	0.2278	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0123	0.0692	0.085
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0173	0.1166	0.0509

Activities

Activity type	Activity value	Assay description	Source	Reference
Ca2+ current (functional)	= 6.6 mV	Stimulation of calcium currents by the compound in rat osteosarcoma cells at a concentration of 0.5 nM	ChEMBL.	No reference
Ca2+ current (functional)	= 11.18 mV	Stimulation of calcium currents by the compound in rat osteosarcoma cells at a concentration of 5.0 nM	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: CHEMBL70168

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 112284