TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 719.883 | Formula: C35H46FN3O8S2
H donors: 2 H acceptors: 6 LogP: 4.92 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](N1C[C@@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)C)C)CN(S(=O)(=O)c1ccc(cc1)F)C)C
InChi: 1S/C35H46FN3O8S2/c1-24-9-14-30(15-10-24)48(42,43)37-29-13-18-33-32(20-29)35(41)39(26(3)23-40)21-25(2)34(46-19-7-6-8-27(4)47-33)22-38(5)49(44,45)31-16-11-28(36)12-17-31/h9-18,20,25-27,34,37,40H,6-8,19,21-23H2,1-5H3/t25-,26+,27-,34+/m1/s1
InChiKey: QVHOUQFQIBTSDR-VUYBWUDLSA-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
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Onchocerca volvulus		0.0291	0.0255	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Giardia lamblia	Kinase, CMGC CK2	0.831	1	1
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.4604	0.5497	0.5497
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus granulosus	neuroligin	0.0119	0.0046	0.0046
Schistosoma mansoni	gliotactin	0.0119	0.0046	0.0046
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Echinococcus granulosus	acetylcholinesterase	0.0702	0.0755	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Brugia malayi	Carboxylesterase family protein	0.0702	0.0755	0.0755
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Plasmodium falciparum	casein kinase 2, alpha subunit	0.831	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Plasmodium vivax	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus granulosus	casein kinase ii subunit alpha	0.831	1	1
Onchocerca volvulus		0.0119	0.0046	0.0084
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Giardia lamblia	Casein kinase II beta chain	0.1345	0.1537	0.1537
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1345	0.1537	0.1537
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus multilocularis	acetylcholinesterase	0.0702	0.0755	0.0755
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0119	0.0046	0.0046
Brugia malayi	Carboxylesterase family protein	0.0702	0.0755	0.0755
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Loa Loa (eye worm)	Csnk2b protein	0.4604	0.5497	0.5497
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.4604	0.5497	1
Onchocerca volvulus		0.0119	0.0046	0.0084
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0119	0.0046	0.0046
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Plasmodium falciparum	casein kinase II beta chain	0.4604	0.5497	0.5497
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Entamoeba histolytica	casein kinase, putative	0.831	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0119	0.0046	0.0046
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus multilocularis	carboxylesterase 5A	0.0702	0.0755	0.0755
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.4604	0.5497	0.5497
Echinococcus granulosus	tumor protein p63	0.0308	0.0277	0.0277
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Loa Loa (eye worm)	acetylcholinesterase 1	0.0702	0.0755	0.0755
Loa Loa (eye worm)	carboxylesterase	0.0119	0.0046	0.0046
Brugia malayi	casein kinase II, putaitve	0.1345	0.1537	0.1537
Trypanosoma brucei	Casein kinase II	0.831	1	1
Echinococcus granulosus	casein kinase ii subunit beta	0.4604	0.5497	0.5497
Loa Loa (eye worm)	hypothetical protein	0.0702	0.0755	0.0755
Echinococcus granulosus	acetylcholinesterase	0.0702	0.0755	0.0755
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Brugia malayi	Csnk2b protein	0.4604	0.5497	0.5497
Plasmodium vivax	unspecified product	0.831	1	1
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.831	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0119	0.0046	0.5
Onchocerca volvulus		0.0119	0.0046	0.0084
Plasmodium vivax	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Brugia malayi	Carboxylesterase family protein	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0702	0.0755	0.0755
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.831	1	1
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.4604	0.5497	0.5497
Echinococcus multilocularis	neuroligin	0.0119	0.0046	0.0046
Loa Loa (eye worm)	carboxylesterase	0.0702	0.0755	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Schistosoma mansoni	protein kinase	0.831	1	1
Echinococcus multilocularis	casein kinase ii subunit beta	0.4604	0.5497	0.5497
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0119	0.0046	0.0046
Entamoeba histolytica	protein kinase domain containing protein	0.831	1	1
Toxoplasma gondii	ck2 beta subunit	0.4604	0.5497	0.5497
Brugia malayi	Carboxylesterase family protein	0.0119	0.0046	0.0046
Loa Loa (eye worm)	carboxylesterase	0.0119	0.0046	0.0046
Echinococcus granulosus	para nitrobenzyl esterase	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Treponema pallidum	ATP-dependent RNA helicase	0.0081	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0119	0.0046	1
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.1345	0.1537	0.1537
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0119	0.0046	0.0046
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.4604	0.5497	0.5497
Trichomonas vaginalis	spcc417.12 protein, putative	0.0119	0.0046	0.0046
Plasmodium falciparum	casein kinase II beta chain	0.4604	0.5497	0.5497
Onchocerca volvulus		0.0119	0.0046	0.0084
Brugia malayi	Carboxylesterase family protein	0.0119	0.0046	0.0046
Echinococcus granulosus	BC026374 protein S09 family	0.0119	0.0046	0.0046
Leishmania major	casein kinase II, putative	0.831	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0702	0.0755	0.0755
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.4604	0.5497	0.5497
Brugia malayi	Pax transcription factor protein 2	0.0291	0.0255	0.0255
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Echinococcus multilocularis	para nitrobenzyl esterase	0.0119	0.0046	0.0046
Schistosoma mansoni	BC026374 protein (S09 family)	0.0119	0.0046	0.0046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Giardia lamblia	Casein kinase II beta chain	0.4604	0.5497	0.5497
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.4604	0.5497	0.5497
Echinococcus multilocularis	casein kinase ii subunit alpha	0.831	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.4604	0.5497	0.5497
Echinococcus multilocularis	acetylcholinesterase	0.0702	0.0755	0.0755
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.4604	0.5497	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Loa Loa (eye worm)	casein kinase II	0.1345	0.1537	0.1537
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Schistosoma mansoni	acetylcholinesterase	0.0119	0.0046	0.0046
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.1345	0.1537	0.1537
Brugia malayi	Carboxylesterase family protein	0.0119	0.0046	0.0046
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.0255	0.0255
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.4604	0.5497	0.5497
Trypanosoma cruzi	casein kinase II, putative	0.831	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Onchocerca volvulus		0.0119	0.0046	0.0084
Trichomonas vaginalis	CMGC family protein kinase	0.831	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.4604	0.5497	0.5497
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1345	0.1537	0.1537
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Schistosoma mansoni	casein kinase II beta subunit	0.4604	0.5497	0.5497
Brugia malayi	hypothetical protein	0.0119	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0702	0.0755	0.0755
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1345	0.1537	0.1537
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0119	0.0046	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0119	0.0046	0.0046
Echinococcus multilocularis	tumor protein p63	0.0308	0.0277	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Toxoplasma gondii	CMGC kinase, CK2 family	0.831	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0046	0.0046
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0119	0.0046	0.0046
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0119	0.0046	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (binding)	30 uM	PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6. (Class of assay: confirmatory)	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: CHEMBL3187910

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 1872585