TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.475 | Formula: C18H27NO6S
H donors: 0 H acceptors: 2 LogP: 2.41 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(N1CCC2(CC1)OOC1(OO2)C2CC3CC1CC(C2)C3)C1CC1
InChi: 1S/C18H27NO6S/c20-26(21,16-1-2-16)19-5-3-17(4-6-19)22-24-18(25-23-17)14-8-12-7-13(10-14)11-15(18)9-12/h12-16H,1-11H2
InChiKey: HJPPYXUCKJBZIR-UHFFFAOYSA-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/NDR protein kinase	0.00708135	0.00804995	0.0140923
Echinococcus multilocularis	RNA directed DNA polymerase	0.0114556	0.100213	0.100213
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.00708135	0.00804995	0.0140923
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.00708135	0.00804995	0.0140923
Brugia malayi	Protein kinase c protein 2	0.018362	0.245728	0.570112
Onchocerca volvulus		0.0148498	0.171728	0.40659
Schistosoma mansoni	serine/threonine protein kinase	0.0271562	0.431018	1
Loa Loa (eye worm)	hypothetical protein	0.0267297	0.422031	0.738809
Brugia malayi	Protein kinase domain containing protein	0.00708135	0.00804995	0.0186766
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.00708135	0.00804995	0.0140923
Onchocerca volvulus		0.0215491	0.312879	0.741226
Echinococcus multilocularis	serine:threonine protein kinase 38	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	hypothetical protein	0.0178941	0.23587	0.412914
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.00671001	0.000226174	0.000226174
Entamoeba histolytica	PH domain containing protein kinase, putative	0.013822	0.150073	1
Leishmania major	hypothetical protein, conserved	0.0135582	0.144514	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0541612	1	1
Toxoplasma gondii	PAN domain-containing protein	0.0308653	0.509166	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.00708135	0.00804995	0.00804995
Schistosoma mansoni	unc-13 (munc13)	0.00671001	0.000226174	0.000524744
Echinococcus multilocularis	unc 13 (munc13)	0.00671001	0.000226174	0.000226174
Loa Loa (eye worm)	hypothetical protein	0.033811	0.571231	1
Brugia malayi	Protein kinase domain containing protein	0.00708135	0.00804995	0.0186766
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0135582	0.144514	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.00708135	0.00804995	0.0140923
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0214848	0.311523	0.545354
Plasmodium falciparum	cysteine repeat modular protein 1	0.0135582	0.144514	0.5
Brugia malayi	protein kinase C II.	0.0271562	0.431018	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0150463	0.175867	0.307873
Echinococcus multilocularis	serine:threonine protein kinase N2	0.00708135	0.00804995	0.00804995
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0112051	0.0949363	0.220261
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0119235	0.110072	0.192692
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0541612	1	1
Trichomonas vaginalis	AGC family protein kinase	0.00708135	0.00804995	0.429661
Onchocerca volvulus		0.0212884	0.307385	0.728201
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	hypothetical protein	0.020544	0.291701	0.510653
Loa Loa (eye worm)	hypothetical protein	0.0114556	0.100213	0.175433
Schistosoma mansoni	serine/threonine protein kinase	0.00708135	0.00804995	0.0186766
Echinococcus granulosus	NDR protein kinase	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	hypothetical protein	0.0215491	0.312879	0.547727
Loa Loa (eye worm)	hypothetical protein	0.0212884	0.307385	0.538109
Schistosoma mansoni	serine/threonine protein kinase	0.00708135	0.00804995	0.0186766
Onchocerca volvulus		0.0135582	0.144514	0.342073
Entamoeba histolytica	protein kinase, putative	0.00734209	0.0135438	0.0386828
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Schistosoma mansoni	serine/threonine protein kinase	0.00708135	0.00804995	0.0186766
Trypanosoma cruzi	hypothetical protein, conserved	0.0135582	0.144514	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0252469	0.39079	0.39079
Echinococcus granulosus	protein kinase c iota type	0.01982	0.276448	0.276448
Brugia malayi	C1-like domain containing protein	0.0214848	0.311523	0.722763
Echinococcus granulosus	neuropeptide FF receptor 2	0.020544	0.291701	0.291701
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0252469	0.39079	0.39079
Echinococcus granulosus	unc 13 munc13	0.00671001	0.000226174	0.000226174
Loa Loa (eye worm)	hypothetical protein	0.0148498	0.171728	0.300628
Loa Loa (eye worm)	AGC/PKN protein kinase	0.00708135	0.00804995	0.0140923
Loa Loa (eye worm)	hypothetical protein	0.0267297	0.422031	0.738809
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0114556	0.100213	0.100213
Echinococcus granulosus	tissue type plasminogen activator	0.0135582	0.144514	0.144514
Brugia malayi	Trypsin family protein	0.0112051	0.0949363	0.220261
Loa Loa (eye worm)	TK/ROR protein kinase	0.0135582	0.144514	0.252987
Echinococcus multilocularis	serine threonine protein kinase	0.0188084	0.255134	0.255134
Brugia malayi	Hr1 repeat family protein	0.00708135	0.00804995	0.0186766
Echinococcus multilocularis	protein kinase c epsilon type	0.0271562	0.431018	0.431018
Loa Loa (eye worm)	hypothetical protein	0.0112051	0.0949363	0.166196
Trichomonas vaginalis	AGC family protein kinase	0.00708135	0.00804995	0.429661
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0204462	0.289641	0.289641
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0135721	0.144808	0.253501
Schistosoma mansoni	serine/threonine protein kinase	0.0252469	0.39079	0.906669
Loa Loa (eye worm)	hypothetical protein	0.0112051	0.0949363	0.166196
Onchocerca volvulus		0.0112051	0.0949363	0.224535
Loa Loa (eye worm)	hypothetical protein	0.0135582	0.144514	0.252987
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0271562	0.431018	0.754541
Echinococcus granulosus	protein kinase c epsilon type	0.0271562	0.431018	0.431018
Brugia malayi	Protein kinase domain containing protein	0.00734209	0.0135438	0.0314228
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0135582	0.144514	0.144514
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Loa Loa (eye worm)	hypothetical protein	0.0331682	0.557688	0.97629
Schistosoma mansoni	serine/threonine protein kinase	0.0252469	0.39079	0.906669
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Schistosoma mansoni	unc-13 (munc13)	0.00671001	0.000226174	0.000524744
Schistosoma mansoni	protein kinase C mu	0.0214848	0.311523	0.722763
Loa Loa (eye worm)	AGC/AKT protein kinase	0.00734209	0.0135438	0.0237098
Schistosoma mansoni	atypical protein kinase C	0.020457	0.28987	0.672524
Brugia malayi	p70 ribosomal S6 kinase beta	0.00708135	0.00804995	0.0186766
Onchocerca volvulus		0.00753082	0.0175202	0.0410001
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Echinococcus granulosus	protein kinase C gamma type	0.0188084	0.255134	0.255134
Entamoeba histolytica	protein kinase, putative	0.00734209	0.0135438	0.0386828
Echinococcus multilocularis	protein kinase c iota type	0.01982	0.276448	0.276448
Brugia malayi	protein kinase C3,putative	0.0129351	0.131386	0.304827
Trichomonas vaginalis	AGC family protein kinase	0.00708135	0.00804995	0.429661
Schistosoma mansoni	hypothetical protein	0.0135582	0.144514	0.335286
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.00708135	0.00804995	0.00804995
Brugia malayi	Tachykinin-like peptides receptor 99D	0.020544	0.291701	0.676774
Onchocerca volvulus		0.0267297	0.422031	1
Echinococcus multilocularis	neuropeptide FF receptor 2	0.020544	0.291701	0.291701
Schistosoma mansoni	serine/threonine protein kinase	0.00708135	0.00804995	0.0186766
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0112051	0.0949363	0.220261
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.00708135	0.00804995	0.00804995
Schistosoma mansoni	protein kinase C	0.00671001	0.000226174	0.000524744
Toxoplasma gondii	PAN domain-containing protein	0.0308653	0.509166	1
Loa Loa (eye worm)	hypothetical protein	0.0148498	0.171728	0.300628
Trypanosoma brucei	rac serine-threonine kinase, putative	0.00734209	0.0135438	0.5
Brugia malayi	Kringle domain containing protein	0.0135582	0.144514	0.335286
Echinococcus granulosus	RNA directed DNA polymerase	0.0114556	0.100213	0.100213
Toxoplasma gondii	kringle domain-containing protein	0.0135582	0.144514	0.272321
Echinococcus granulosus	serine:threonine protein kinase N2	0.0135613	0.144579	0.144579
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.00671001	0.000226174	0.000226174
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.00708135	0.00804995	0.00804995
Loa Loa (eye worm)	hypothetical protein	0.00671001	0.000226174	0.000395941
Loa Loa (eye worm)	hypothetical protein	0.0267297	0.422031	0.738809
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0214848	0.311523	0.722763
Trichomonas vaginalis	AGC family protein kinase	0.00734209	0.0135438	1
Brugia malayi	Protein kinase domain containing protein	0.0135582	0.144514	0.335286
Schistosoma mansoni	serine/threonine kinase	0.00708135	0.00804995	0.0186766

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 0.99	Genotoxicity against Salmonella typhimurium TA 1535/pSK1002 assessed as induction of umu operon expression in presence of rat liver S9 fraction	ChEMBL.	18341274
Activity (ADMET)	= 1.05	Genotoxicity against Salmonella typhimurium TA 1535/pSK1002 assessed as induction of umu operon expression	ChEMBL.	18341274
Activity (ADMET)	= 1.07	Genotoxicity against Salmonella typhimurium NM2009 assessed as induction of umu operon expression in presence of rat liver S9 fraction	ChEMBL.	18341274
Activity (ADMET)	= 1.09	Genotoxicity against Salmonella typhimurium NM2009 assessed as induction of umu operon expression	ChEMBL.	18341274
ED50 (functional)	= 7.93 mg kg-1	Antimalarial activity against Plasmodium berghei ANKA infected po dosed mouse	ChEMBL.	18341274
ED50 (functional)	= 7.93 mg kg-1	Antimalarial activity against Plasmodium berghei ANKA infected po dosed mouse	ChEMBL.	18341274
IC50 (functional)	= 3.52 nM	Antimalarial activity against Plasmodium falciparum 3D7	ChEMBL.	18341274
IC50 (functional)	= 3.52 nM	Antimalarial activity against Plasmodium falciparum 3D7	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against human Hep2G cells by resazurin reduction assay	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against rat L6 cells by resazurin reduction assay	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against human MRC5 cells by resazurin reduction assay	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against african green monkey Vero cells by resazurin reduction assay	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against rat H9c(2-1) cells by resazurin reduction assay	ChEMBL.	18341274
TC50 (ADMET)	> 50 uM	Cytotoxicity against human MRC5 cells by resazurin reduction assay	ChEMBL.	18341274
TI (functional)	> 14285 uM	Therapeutic index, ratio of TOX50 for human Hep2G cells to IC50 Plasmodium falciparum 3D7	ChEMBL.	18341274
TI (functional)	> 14285 uM	Therapeutic index, ratio of TOX50 for rat L6 cells to IC50 Plasmodium falciparum 3D7	ChEMBL.	18341274
TI (functional)	> 14285 uM	Therapeutic index, ratio of TOX50 for human MRC5 cells to IC50 Plasmodium falciparum 3D7	ChEMBL.	18341274
TI (functional)	> 14285 uM	Therapeutic index, ratio of TOX50 for african green monkey Vero cells to IC50 Plasmodium falciparum 3D7	ChEMBL.	18341274
TI (functional)	> 14285 uM	Therapeutic index, ratio of TOX50 for rat H9c(2-1) cells to IC50 Plasmodium falciparum 3D7	ChEMBL.	18341274

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18341274

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: CHEMBL405944
PubChem: 24827654

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 513336