TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.288 | Formula: C24H40O5
H donors: 2 H acceptors: 3 LogP: 5.13 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C\CC[C@@]1(C)CC[C@@H](OO1)[C@@H](C(=O)O)C)/CCC1(O)C(=C)CCCC1(C)C
InChi: InChI=1S/C24H40O5/c1-17(11-16-24(27)18(2)10-8-13-22(24,4)5)9-7-14-23(6)15-12-20(28-29-23)19(3)21(25)26/h9,19-20,27H,2,7-8,10-16H2,1,3-6H3,(H,25,26)/b17-9+/t19-,20+,23-,24?/m0/s1
InChiKey: RJSBLBVYBHFZDR-RWQHEHNPSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	Protein kinase domain containing protein	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	hypothetical protein	0.0252379	0.236587	0.236587
Echinococcus multilocularis	myotubularin protein 13	0.00794216	0.00415422	0.00415422
Loa Loa (eye worm)	hypothetical protein	0.0176048	0.134008	0.134008
Echinococcus multilocularis	protein kinase c iota type	0.0234971	0.213194	0.213194
Schistosoma mansoni	unc-13 (munc13)	0.00795489	0.00432525	0.00432525
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.00786591	0.00312955	0.00312955
Toxoplasma gondii	AGC kinase	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0321943	0.330073	0.330073
Brugia malayi	protein kinase C3,putative	0.0153349	0.103503	0.103503
Schistosoma mansoni	atypical protein kinase C	0.0242523	0.223343	0.223343
Echinococcus multilocularis	RNA directed DNA polymerase	0.0135809	0.0799313	0.0799313
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.00786591	0.00312955	0.00312955
Plasmodium falciparum	topoisomerase I	0.0820447	1	0.5
Schistosoma mansoni	unc-13 (munc13)	0.00795489	0.00432525	0.00432525
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	AGC/NDR protein kinase	0.00839511	0.0102413	0.0102413
Brugia malayi	protein kinase C II.	0.0321943	0.330073	0.330073
Schistosoma mansoni	serine/threonine protein kinase	0.00839511	0.0102413	0.0102413
Echinococcus granulosus	unc 13 munc13	0.00795489	0.00432525	0.00432525
Echinococcus multilocularis	raf serine:threonine protein kinase	0.00784095	0.0027941	0.0027941
Schistosoma mansoni	serine/threonine protein kinase	0.00786591	0.00312955	0.00312955
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.00795489	0.00432525	0.00432525
Echinococcus granulosus	protein kinase c iota type	0.0234971	0.213194	0.213194
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0254707	0.239717	0.239717
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Trichomonas vaginalis	AGC family protein kinase	0.00839511	0.0102413	0.429661
Brugia malayi	Pleckstrin Homology Domain	0.00794216	0.00415422	0.00415422
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0163863	0.117633	1
Brugia malayi	Protein kinase domain containing protein	0.00786591	0.00312955	0.00312955
Loa Loa (eye worm)	hypothetical protein	0.00794216	0.00415422	0.00415422
Echinococcus granulosus	DNA topoisomerase 1	0.0820447	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.00839511	0.0102413	0.0102413
Onchocerca volvulus		0.025547	0.240741	0.741226
Loa Loa (eye worm)	AGC/AKT protein kinase	0.00870423	0.0143955	0.0143955
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Brugia malayi	Protein kinase domain containing protein	0.00839511	0.0102413	0.0102413
Echinococcus multilocularis	serine:threonine protein kinase N2	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Schistosoma mansoni	serine/threonine protein kinase	0.0299309	0.299655	0.299655
Brugia malayi	Protein kinase c protein 2	0.0217686	0.189965	0.189965
Schistosoma mansoni	serine/threonine kinase	0.00839511	0.0102413	0.0102413
Brugia malayi	p70 ribosomal S6 kinase beta	0.00839511	0.0102413	0.0102413
Brugia malayi	Hr1 repeat family protein	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00839511	0.0102413	0.429661
Schistosoma mansoni	serine/threonine protein kinase	0.00839511	0.0102413	0.0102413
Brugia malayi	Protein kinase domain containing protein	0.00870423	0.0143955	0.0143955
Loa Loa (eye worm)	hypothetical protein	0.0212139	0.18251	0.18251
Plasmodium vivax	topoisomerase I, putative	0.0820447	1	0.5
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0206154	0.174467	0.225911
Leishmania major	DNA topoisomerase IB, large subunit	0.0614293	0.722955	1
Entamoeba histolytica	protein kinase, putative	0.00839511	0.0102413	0.087061
Brugia malayi	C1-like domain containing protein	0.0254707	0.239717	0.239717
Echinococcus granulosus	myotubularin protein 13	0.00794216	0.00415422	0.00415422
Schistosoma mansoni	DNA topoisomerase type I	0.0614293	0.722955	0.722955
Echinococcus granulosus	protein kinase c epsilon type	0.0321943	0.330073	0.330073
Schistosoma mansoni	serine/threonine protein kinase	0.00839511	0.0102413	0.0102413
Schistosoma mansoni	serine/threonine protein kinase	0.00784095	0.0027941	0.0027941
Onchocerca volvulus		0.0316887	0.323278	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.00795489	0.00432525	0.00432525
Echinococcus granulosus	protein kinase C gamma type	0.0222978	0.197076	0.197076
Entamoeba histolytica	protein kinase, putative	0.00870423	0.0143955	0.122376
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0614293	0.722955	1
Toxoplasma gondii	DNA topoisomerase I, putative	0.0820447	1	1
Entamoeba histolytica	protein kinase, putative	0.00870423	0.0143955	0.122376
Echinococcus multilocularis	serine:threonine protein kinase 38	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0242394	0.22317	0.22317
Loa Loa (eye worm)	hypothetical protein	0.0135809	0.0799313	0.0799313
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.00839511	0.0102413	0.0102413
Echinococcus multilocularis	unc 13 (munc13)	0.00795489	0.00432525	0.00432525
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.00839511	0.0102413	0.0102413
Schistosoma mansoni	serine/threonine protein kinase	0.0299309	0.299655	0.299655
Loa Loa (eye worm)	hypothetical protein	0.0316887	0.323278	0.323278
Schistosoma mansoni	protein kinase C mu	0.0254707	0.239717	0.239717
Echinococcus multilocularis	serine threonine protein kinase	0.0222978	0.197076	0.197076
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0614293	0.722955	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0321943	0.330073	0.330073
Onchocerca volvulus		0.0252379	0.236587	0.728201
Echinococcus multilocularis	DNA topoisomerase 1	0.0820447	1	1
Schistosoma mansoni	protein kinase C	0.00795489	0.00432525	0.00432525
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0178377	0.137138	0.137138
Schistosoma mansoni	serine/threonine protein kinase	0.00786591	0.00312955	0.00312955
Loa Loa (eye worm)	hypothetical protein	0.025547	0.240741	0.240741
Echinococcus granulosus	raf serine:threonine protein kinase	0.00784095	0.0027941	0.0027941
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0160772	0.113479	0.113479
Schistosoma mansoni	serine/threonine protein kinase	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	hypothetical protein	0.0393217	0.425857	0.425857
Echinococcus granulosus	NDR protein kinase	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00870423	0.0143955	1
Schistosoma mansoni	vav2	0.00794216	0.00415422	0.00415422
Onchocerca volvulus		0.0176048	0.134008	0.40659
Echinococcus granulosus	serine:threonine protein kinase N2	0.00839511	0.0102413	0.0102413
Trichomonas vaginalis	AGC family protein kinase	0.00839511	0.0102413	0.429661
Loa Loa (eye worm)	AGC/PKN protein kinase	0.00839511	0.0102413	0.0102413
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0254707	0.239717	0.239717
Schistosoma mansoni	serine/threonine protein kinase	0.0321943	0.330073	0.330073
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.00839511	0.0102413	0.0102413
Loa Loa (eye worm)	DNA topoisomerase I	0.0820447	1	1
Loa Loa (eye worm)	hypothetical protein	0.0316887	0.323278	0.323278
Loa Loa (eye worm)	hypothetical protein	0.00795489	0.00432525	0.00432525
Schistosoma mansoni	DNA topoisomerase type I	0.0614293	0.722955	0.722955
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0299309	0.299655	0.299655
Loa Loa (eye worm)	hypothetical protein	0.0316887	0.323278	0.323278
Echinococcus granulosus	Protein kinase C brain isozyme	0.0299309	0.299655	0.299655
Echinococcus granulosus	RNA directed DNA polymerase	0.0135809	0.0799313	0.0799313
Loa Loa (eye worm)	hypothetical protein	0.0176048	0.134008	0.134008
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.00839511	0.0102413	0.0102413
Schistosoma mansoni	DNA topoisomerase type I	0.0820447	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.00839511	0.0102413	0.0102413
Entamoeba histolytica	protein kinase, putative	0.00839511	0.0102413	0.087061
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0141356	0.0873862	0.0873862
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0160901	0.113652	0.113652
Brugia malayi	DNA topoisomerase I	0.0820447	1	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0135809	0.0799313	0.0799313
Loa Loa (eye worm)	hypothetical protein	0.0400838	0.436098	0.436098

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.9 uM	Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 after 72 hrs by LDH assay	ChEMBL.	26965857
IC50 (functional)	= 7.3 uM	Antimalarial activity against chloroquine sensitive Plasmodium falciparum D6 after 72 hrs by LDH assay	ChEMBL.	26965857

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		26965857

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: CHEMBL3785154

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 2126521