TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 400.551 | Formula: C25H36O4
H donors: 2 H acceptors: 3 LogP: 3.8 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@@]2([C@@]1(O)CC[C@@H]2/C=C/C1=CC(=O)OC1)C)C
InChi: 1S/C25H36O4/c1-23-10-8-19(26)14-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)28)4-3-16-13-22(27)29-15-16/h3-4,13,17-21,26,28H,5-12,14-15H2,1-2H3/b4-3+/t17-,18+,19-,20?,21?,23-,24+,25-/m0/s1
InChiKey: KDQZYZOKONINMK-BRLSCVIHSA-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
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0379	1	1
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.005	0.1085	0.0923
Loa Loa (eye worm)	hypothetical protein	0.005	0.1085	0.1085
Schistosoma mansoni	hypothetical protein	0.03	0.7862	0.7823
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0145	0.366	1
Trypanosoma brucei	P-type H+-ATPase, putative	0.0013	0.0087	0.0237
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0352	0.0961
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0295	0.0582
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0352	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0145	0.366	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0352	1
Plasmodium falciparum	importin beta, putative	0.0028	0.0496	0.0914
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7916
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0379	1	1
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.002	0.0288	0.0113
Brugia malayi	Importin beta-1 subunit	0.0028	0.0496	0.0496
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.002	0.0288	0.7598
Trypanosoma brucei	P-type H+-ATPase, putative	0.0013	0.0087	0.0237
Brugia malayi	E1-E2 ATPase family protein	0.0013	0.0087	0.0087
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.005	0.1085	0.1085
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0295	0.0295
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.002	0.0288	0.0113
Brugia malayi	RNA, U transporter 1	0.008	0.1899	0.1899
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.002	0.0288	0.0564
Trichomonas vaginalis	cation-transporting ATPase, putative	0.002	0.0288	0.7598
Trichomonas vaginalis	cation-transporting ATPase, putative	0.002	0.0288	0.7598
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0016	0.0178	0.0485
Onchocerca volvulus		0.005	0.1085	0.5
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.002	0.0288	0.0564
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.002	0.0288	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0732	0.0732
Echinococcus granulosus	dihydrofolate reductase	0.0379	1	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.002	0.0288	0.0787
Schistosoma mansoni	importin beta-1	0.0028	0.0496	0.0324
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.002	0.0288	0.0787
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7916
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.002	0.0288	0.0564
Loa Loa (eye worm)	calcium ATPase	0.0012	0.0046	0.0046
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0295	0.0119
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0145	0.366	1
Loa Loa (eye worm)	E1-E2 ATPase	0.0013	0.0087	0.0087
Loa Loa (eye worm)	dihydrofolate reductase	0.0379	1	1
Leishmania major	GTP-binding protein, putative	0.0021	0.0295	0.0582
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0013	0.0087	0.0237
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0295	0.0806
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.002	0.0288	0.7916
Schistosoma mansoni	dihydrofolate reductase	0.0379	1	1
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0295	0.0119
Schistosoma mansoni	ATPase	0.002	0.0288	0.0113
Loa Loa (eye worm)	hypothetical protein	0.002	0.0288	0.0288
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7598
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0496	0.0324
Brugia malayi	Na,K-ATPase alpha subunit	0.005	0.1085	0.1085
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.002	0.0288	0.0787
Entamoeba histolytica	hypothetical protein	0.0023	0.0352	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7598
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0145	0.366	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.002	0.0288	0.0787
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0295	0.002
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.002	0.0288	0.0787
Schistosoma mansoni	ATPase	0.002	0.0288	0.0113
Schistosoma mansoni	ran	0.0021	0.0295	0.0119
Leishmania major	calcium-transporting ATPase, putative	0.0016	0.0178	0.0254
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0046	0.0974	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	0.7862	0.7862
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0016	0.0178	0.0178
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7598
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0496	0.1355
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0295	0.0806
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.002	0.0288	0.0787
Entamoeba histolytica	Ran family GTPase	0.0021	0.0295	0.8133
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0706	0.0706
Leishmania major	P-type ATPase, putative	0.0016	0.0178	0.0254
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0496	0.1145
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.002	0.0288	0.0564
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0046	0.0974	0.0811
Chlamydia trachomatis	dihydrofolate reductase	0.0379	1	0.5
Echinococcus granulosus	snurportin 1	0.03	0.7862	0.7823
Brugia malayi	Dihydrofolate reductase	0.0379	1	1
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0496	0.0324
Schistosoma mansoni	ran	0.0021	0.0295	0.0119
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0043	0.0907	0.0907
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7598
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.002	0.0288	0.0113
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0016	0.0178	0.0485
Leishmania major	calcium motive p-type ATPase, putative	0.0016	0.0178	0.0254
Toxoplasma gondii	P-type ATPase4, putative	0.002	0.0288	0.0564
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0013	0.0087	0.0237
Brugia malayi	Membrane calcium atpase protein 3	0.0016	0.0178	0.0178
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7598
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0352	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0531	0.0531
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0145	0.366	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0496	0.1355
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0352	0.0742
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0295	0.1471
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.002	0.0288	0.1388
Trichomonas vaginalis	cation-transporting ATPase, putative	0.002	0.0288	0.7598
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.005	0.1085	0.0985
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0016	0.0178	0.3426
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0016	0.0178	0.0485
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0379	1	1
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0496	0.0616
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.002	0.0288	0.018
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0016	0.0178	0.0485
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0046	0.0974	0.0811
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0012	0.0046	0.0046
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.002	0.0288	0.0113
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0145	0.366	1
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.002	0.0288	0.0113
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0043	0.0907	0.0907
Trichomonas vaginalis	ran, putative	0.0021	0.0295	0.7848
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0016	0.0178	0.0254
Echinococcus multilocularis	snurportin 1	0.03	0.7862	0.7823
Leishmania major	calcium-translocating P-type ATPase	0.002	0.0288	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0496	0.0496
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0295	0.0295
Echinococcus multilocularis	dihydrofolate reductase	0.0379	1	1
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.002	0.0288	0.7916
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0046	0.0974	0.0811
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0295	0.0337
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.002	0.0288	0.0113
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0295	0.0806

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0 %	% of preparations of arrhythmogenic activity was determined by the onset of the first series of ectopic beats	ChEMBL.	9341924
Activity (functional)	= 300 uM	Arrhythmogenic activity was determined by the onset of the first series of ectopic beats	ChEMBL.	9341924
EC50 (functional)	= 14 uM	In vitro inotropic activity was determined by the affects of contractile force on guinea pig left atrium.	ChEMBL.	9341924
Emax (functional)	= 110 %	In vitro inotropic activity was determined by the affects of contractile force on guinea pig left atrium; Maximal increase in force of contraction	ChEMBL.	9341924
Emax (functional)	= 100 uM	In vitro inotropic activity was determined by the affects of contractile force on guinea pig left atrium.	ChEMBL.	9341924
IC50 (binding)	= 3.98 uM	Inhibition of Na+/K+ ATPase from dog kidney	ChEMBL.	9341924

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: 293107

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 203700