TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.725 | Formula: C31H50O6
H donors: 3 H acceptors: 5 LogP: 6.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C[C@]2(C(C1[C@H](C(=O)O)CCC=C(C)C)CC([C@H]1C2(C)CCC2[C@]1(C)CCC(C2C)O)O)C
InChi: 1S/C31H50O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,20-27,33-34H,8,10-16H2,1-7H3,(H,35,36)/t18?,20-,21?,22?,23?,24?,25-,26?,27-,29-,30?,31-/m0/s1
InChiKey: JOAZJOVQDQAYPR-GROFRXSMSA-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
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0015	0.0012	0.0065
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0522	0.1537	0.991
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0015	0.0012	0.0065
Trichomonas vaginalis	D-aminoacylase, putative	0.0522	0.1537	1
Schistosoma mansoni	tyrosine kinase	0.0291	0.0843	0.4649
Trichomonas vaginalis	penicillin-binding protein, putative	0.0522	0.1537	1
Brugia malayi	beta-lactamase family protein	0.0522	0.1537	0.991
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0291	0.0843	0.4649
Onchocerca volvulus		0.0522	0.1537	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0522	0.1537	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.008	0.0209	0.5
Onchocerca volvulus		0.0522	0.1537	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0522	0.1537	0.1357
Schistosoma mansoni	tyrosine kinase	0.0291	0.0843	0.4649
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0015	0.0012	0.0065
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.1925	0.5755	0.5665
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0522	0.1537	0.1357
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0087	0.023	0.0158
Schistosoma mansoni	tyrosine kinase	0.0015	0.0012	0.0065
Mycobacterium ulcerans	lipoprotein LpqF	0.0924	0.2745	0.4573
Schistosoma mansoni	serine/threonine kinase	0.0089	0.0236	0.13
Echinococcus granulosus	protein kinase c epsilon type	0.0089	0.0236	0.13
Mycobacterium tuberculosis	Conserved protein	0.0522	0.1537	0.1357
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0309	0.0895	0.4931
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0291	0.0843	0.4649
Loa Loa (eye worm)	TK/INSR protein kinase	0.0291	0.0843	0.4649
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0089	0.0236	0.13
Echinococcus granulosus	NDR protein kinase	0.0089	0.0236	0.13
Echinococcus granulosus	serine:threonine protein kinase N2	0.0089	0.0236	0.13
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Echinococcus multilocularis	insulin receptor	0.0291	0.0843	0.4649
Brugia malayi	Furin-like cysteine rich region family protein	0.0133	0.0368	0.2374
Mycobacterium ulcerans	beta-lactamase	0.0522	0.1537	0.2395
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Echinococcus multilocularis	protein kinase c iota type	0.0089	0.0236	0.13
Echinococcus granulosus	epidermal growth factor receptor	0.0133	0.0368	0.203
Brugia malayi	protein kinase C II.	0.0089	0.0236	0.1521
Mycobacterium tuberculosis	Conserved protein	0.0522	0.1537	0.1357
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0089	0.0236	0.13
Schistosoma mansoni	tyrosine kinase	0.0133	0.0368	0.203
Entamoeba histolytica	protein kinase, putative	0.0092	0.0245	1
Brugia malayi	beta-lactamase family protein	0.0522	0.1537	0.991
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0089	0.0236	0.13
Schistosoma mansoni	tyrosine kinase	0.0303	0.0878	0.4841
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0092	0.0245	0.135
Trypanosoma cruzi	hypothetical protein, conserved	0.0522	0.1537	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0924	0.2745	0.259
Mycobacterium ulcerans	lipase LipD	0.0522	0.1537	0.2395
Trypanosoma cruzi	hypothetical protein, conserved	0.0522	0.1537	0.5
Trypanosoma brucei	beta lactamase	0.0924	0.2745	1
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0522	0.1537	0.2395
Trichomonas vaginalis	D-aminoacylase, putative	0.0522	0.1537	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0522	0.1537	0.1357
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0015	0.0012	0.0065
Schistosoma mansoni	tyrosine kinase	0.013	0.0357	0.1965
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0522	0.1537	0.1357
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0015	0.0012	0.0065
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Brugia malayi	SRC-1	0.0015	0.0012	0.0076
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0924	0.2745	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0015	0.0012	0.0065
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0309	0.0895	0.4931
Schistosoma mansoni	serine/threonine protein kinase	0.0614	0.1814	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.1925	0.5755	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0522	0.1537	0.8473
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0015	0.0012	0.0065
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0614	0.1814	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0089	0.0236	0.13
Brugia malayi	p70 ribosomal S6 kinase beta	0.0089	0.0236	0.1521
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0089	0.0236	0.13
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Trichomonas vaginalis	penicillin-binding protein, putative	0.0522	0.1537	1
Mycobacterium leprae	Probable lipase LipE	0.0522	0.1537	0.5237
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0015	0.0012	0.0065
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0089	0.0236	0.13
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Schistosoma mansoni	atypical protein kinase C	0.0089	0.0236	0.13
Echinococcus granulosus	epidermal growth factor receptor	0.0133	0.0368	0.203
Mycobacterium leprae	conserved hypothetical protein	0.0522	0.1537	0.5237
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Schistosoma mansoni	tyrosine kinase	0.0015	0.0012	0.0065
Brugia malayi	Protein kinase domain containing protein	0.0092	0.0245	0.1579
Trichomonas vaginalis	esterase, putative	0.0522	0.1537	1
Loa Loa (eye worm)	SRC-1	0.0015	0.0012	0.0065
Echinococcus granulosus	beta LACTamase domain containing family member	0.0522	0.1537	0.8473
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0614	0.1814	1
Onchocerca volvulus		0.0522	0.1537	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Echinococcus granulosus	protein kinase c iota type	0.0089	0.0236	0.13
Schistosoma mansoni	tyrosine kinase	0.0015	0.0012	0.0065
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0089	0.0236	0.13
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.053	0.156	1
Brugia malayi	Hr1 repeat family protein	0.0089	0.0236	0.1521
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0089	0.0236	0.13
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0017	0.0018	0.0097
Brugia malayi	Tyrosine-protein kinase abl-1	0.0015	0.0012	0.0076
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0133	0.0368	0.203
Schistosoma mansoni	tyrosine kinase	0.013	0.0357	0.1965
Brugia malayi	beta-lactamase	0.0522	0.1537	0.991
Echinococcus granulosus	protein kinase C gamma type	0.0089	0.0236	0.13
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0522	0.1537	0.8473
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.008	0.0209	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0089	0.0236	0.13
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0015	0.0012	0.0065
Schistosoma mansoni	tyrosine kinase	0.013	0.0357	0.1965
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0089	0.0236	0.13
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0015	0.0012	0.0065
Giardia lamblia	Kinase, AGC AKT	0.0527	0.1551	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Echinococcus granulosus	Protein kinase C brain isozyme	0.0089	0.0236	0.13
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Entamoeba histolytica	protein kinase, putative	0.0092	0.0245	1
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0522	0.1537	0.8473
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0089	0.0236	0.13
Mycobacterium tuberculosis	Probable lipase LipE	0.0522	0.1537	0.1357
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0527	0.1551	1
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Echinococcus multilocularis	epidermal growth factor receptor	0.0133	0.0368	0.203
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0236	0.1521
Treponema pallidum	penicillin-binding protein (pbp-1)	0.008	0.0209	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0522	0.1537	0.1357
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0015	0.0012	0.0065
Schistosoma mansoni	tyrosine kinase	0.0133	0.0368	0.203
Mycobacterium ulcerans	esterase/lipase LipP	0.0522	0.1537	0.2395
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Echinococcus granulosus	c src tyrosine kinase	0.0015	0.0012	0.0065
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Echinococcus multilocularis	epidermal growth factor receptor	0.0133	0.0368	0.203
Chlamydia trachomatis	transglycolase/transpeptidase	0.008	0.0209	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0089	0.0236	0.13
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0236	0.0202
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0236	0.13
Echinococcus granulosus	insulin receptor	0.0291	0.0843	0.4649
Brugia malayi	Protein kinase domain containing protein	0.0162	0.0454	0.2926
Schistosoma mansoni	tyrosine kinase	0.0015	0.0012	0.0065
Echinococcus multilocularis		0.0038	0.0081	0.0446
Mycobacterium tuberculosis	Conserved protein	0.0522	0.1537	0.1357
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Mycobacterium tuberculosis	Probable esterase LipL	0.0522	0.1537	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0236	0.13
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0522	0.1537	0.8473
Brugia malayi	Protein kinase domain containing protein	0.0089	0.0236	0.1521
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0236	0.0202
Plasmodium vivax	hypothetical protein, conserved	0.0522	0.1537	0.5
Treponema pallidum	penicillin-binding protein (pbp-3)	0.008	0.0209	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0089	0.0236	0.13
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0614	0.1814	1
Loa Loa (eye worm)	beta-lactamase	0.0522	0.1537	0.8473
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0089	0.0236	0.13
Brugia malayi	Protein kinase domain containing protein	0.0291	0.0843	0.5437
Trypanosoma brucei	hypothetical protein, conserved	0.0522	0.1537	0.5169
Toxoplasma gondii	ABC1 family protein	0.0522	0.1537	1
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0236	0.0202
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0089	0.0236	0.13
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0012	0.0065
Mycobacterium ulcerans	hypothetical protein	0.0522	0.1537	0.2395
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0133	0.0368	0.203
Chlamydia trachomatis	transglycolase/transpeptidase	0.008	0.0209	0.5
Loa Loa (eye worm)	hypothetical protein	0.0522	0.1537	0.8473
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0442	0.2437
Trichomonas vaginalis	AGC family protein kinase	0.0092	0.0245	0.0271
Echinococcus multilocularis	c src tyrosine kinase	0.0015	0.0012	0.0065
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0015	0.0012	0.0065
Schistosoma mansoni	tyrosine kinase	0.0133	0.0368	0.203
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0089	0.0236	0.13

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.01 ug ml-1	Minimum inhibitory concentration against S. aureus ATCC 29213	ChEMBL.	11543681
MIC (functional)	= 0.01 ug ml-1	Minimum inhibitory concentration against S. epidermidis ATCC 12228	ChEMBL.	11543681
MIC (functional)	= 0.012 ug ml-1	Minimum inhibitory concentration against S. aureus ATCC 6538P	ChEMBL.	11543681
MIC (functional)	= 0.025 ug ml-1	Minimum inhibitory concentration against S. faecium EI 119	ChEMBL.	11543681
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against S. aureus ATCC 2977	ChEMBL.	11543681
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against meticilline resistant S. aureus CJ 232	ChEMBL.	11543681
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against meticilline and rifampicin resistant S. aureus CJ 234	ChEMBL.	11543681
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against Propionibacterium acnes NCTC 737	ChEMBL.	11543681
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against Corynebacterium xerosis NCTC 9755	ChEMBL.	11543681
MIC (functional)	= 1 ug ml-1	Minimum inhibitory concentration against Micrococcus luteus ATCC 9341	ChEMBL.	11543681
MIC (functional)	= 1 ug ml-1	Minimum inhibitory concentration against Bacillus cereus ATCC 10876	ChEMBL.	11543681
MIC (functional)	= 4 ug ml-1	Minimum inhibitory concentration against Streptococcus. species EF 6	ChEMBL.	11543681
MIC (functional)	= 4 ug ml-1	Minimum inhibitory concentration against S. salivarius EG 7 (gr.A)	ChEMBL.	11543681
MIC (functional)	= 4 ug ml-1	Minimum inhibitory concentration against Saccharomyces cerevisiae ZZ 7	ChEMBL.	11543681
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against S. pyogenes EC	ChEMBL.	11543681
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against S. thermophilus EG 5	ChEMBL.	11543681
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against S. zooepidermidis ED (gr.C)	ChEMBL.	11543681
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration against Clostridium perfringens KT 13	ChEMBL.	11543681
MIC (functional)	= 64 ug ml-1	Minimum inhibitory concentration against Candida albicans ATCC 10231	ChEMBL.	11543681
MIC (functional)	= 64 ug ml-1	Minimum inhibitory concentration against Aspergillus niger ATCC 16404	ChEMBL.	11543681
MIC (functional)	> 125 ug ml-1	Minimum inhibitory concentration against meticilline and fus resistant S. aureus CJ 234	ChEMBL.	11543681
MIC (functional)	> 125 ug ml-1	Minimum inhibitory concentration against E. coli HA 44	ChEMBL.	11543681

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: 273887

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 176183