TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.491 | Formula: C17H30KO2P
H donors: 0 H acceptors: 2 LogP: 4.66 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: [O-]P(=O)CCC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C.[K+]
InChi: 1S/C17H31O2P.K/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-20(18)19;/h9-10,13,20H,5-8,11-12,14H2,1-4H3,(H,18,19);/q;+1/p-1/b16-10+,17-13+;
InChiKey: BMBJRWCQNBUCAM-JFNHKWSOSA-M

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
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.1183	0.1174
Echinococcus multilocularis	protein kinase c epsilon type	0.0032	0.0229	0.0219
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.1183	0.1153
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0147	0.1964	0.1956
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0033	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0319	0.4558	1
Echinococcus granulosus	protein kinase C gamma type	0.0098	0.123	0.1221
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.1183	1
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0462	0.1013
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0229	0.0219
Loa Loa (eye worm)	hypothetical protein	0.068	1	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0033	1
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.068	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.028	0.3969	0.3963
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.1411	0.1402
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.1183	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.068	1	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.1113	0.1104
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.028	0.3969	0.3963
Brugia malayi	CHE-14 protein	0.028	0.3969	0.3963
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0429	0.042
Echinococcus multilocularis	protein dispatched 1	0.028	0.3969	0.3963
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.0279	0.0246
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0429	0.042
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0033	0.0023
Echinococcus multilocularis	RNA directed DNA polymerase	0.0078	0.0931	0.0922
Echinococcus multilocularis	serine threonine protein kinase	0.0098	0.123	0.1221
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.1411	0.1402
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0429	0.042
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0104	0.1323	0.1315
Schistosoma mansoni	patched 1	0.028	0.3969	0.3963
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0033	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0033	0.0073
Echinococcus granulosus	protein kinase c epsilon type	0.0032	0.0229	0.0219
Echinococcus granulosus	sterol regulatory element binding protein	0.028	0.3969	0.3963
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0319	0.4558	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0033	0.0023
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.068	1	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.3969	0.3963
Echinococcus multilocularis	protein patched	0.028	0.3969	0.3963
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Brugia malayi	amidase	0.0104	0.1323	0.1315
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.1183	0.1153
Trypanosoma brucei	polo-like protein kinase	0.0095	0.1183	0.1174
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.1183	0.1174
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0279	0.0269
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0104	0.1323	0.1315
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.1183	0.1174
Echinococcus granulosus	Niemann Pick C1 protein	0.028	0.3969	0.3963
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0319	0.4558	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0082	0.0072
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0082	0.0072
Schistosoma mansoni	single-minded	0.0047	0.0465	0.0455
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Echinococcus multilocularis	geminin	0.0171	0.2321	0.2314
Giardia lamblia	Kinase, PLK	0.0095	0.1183	0.2539
Echinococcus multilocularis	sterol regulatory element binding protein	0.028	0.3969	0.3963
Brugia malayi	MH2 domain containing protein	0.012	0.1561	0.1553
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.068	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.028	0.3969	0.8708
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1323	0.1315
Brugia malayi	protein kinase C II.	0.0032	0.0229	0.0219
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0033	0.0073
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0429	0.042
Schistosoma mansoni	fatty-acid amide hydrolase	0.0104	0.1323	0.1315
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Brugia malayi	hypothetical protein	0.0159	0.215	0.2142
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.068	1	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.1183	0.1174
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0033	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1561	0.1553
Schistosoma mansoni	hypothetical protein	0.0171	0.2321	0.2314
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0104	0.1323	0.1315
Brugia malayi	Protein kinase c protein 2	0.0094	0.116	0.1151
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.1183	0.1174
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.028	0.3969	0.3963
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0462	0.1013
Schistosoma mansoni	ap endonuclease	0.0019	0.0033	0.0023
Echinococcus multilocularis	protein kinase c iota type	0.0029	0.0191	0.0181
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Schistosoma mansoni	kinase	0.0048	0.048	0.0471
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0033	0.0023
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.1183	0.1153
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0931	0.0922
Brugia malayi	PAS domain containing protein	0.0047	0.0465	0.0455
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0032	0.0229	0.0219
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0429	0.042
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.011	0.1411	0.1402
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0033	0.0199
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Echinococcus granulosus	single minded 2	0.0035	0.0279	0.0269
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1183	0.2594
Brugia malayi	hypoxia-induced factor 1	0.0147	0.1964	0.1956
Echinococcus granulosus	protein kinase c iota type	0.0029	0.0191	0.0181
Schistosoma mansoni	atypical protein kinase C	0.0029	0.0191	0.0181
Echinococcus granulosus	Protein patched homolog 1	0.028	0.3969	0.3963
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.068	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0104	0.1323	0.1315
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0082	0.0979	0.097
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0078	0.0931	0.0922
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0429	0.042
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.068	1	1
Echinococcus granulosus	geminin	0.0171	0.2321	0.2314
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.0465	0.0455
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0429	0.042
Loa Loa (eye worm)	hypothetical protein	0.0159	0.215	0.2142
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0033	0.5
Schistosoma mansoni	ap endonuclease	0.0019	0.0033	0.0023
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.001	0.0022
Schistosoma mansoni	amidase	0.0104	0.1323	0.1315
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0429	0.042
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1561	0.1553
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0279	0.0269
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0033	0.0023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0429	0.042
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0033	0.0023
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0033	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0319	0.4558	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.068	1	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0078	0.0931	0.0922
Schistosoma mansoni	hypothetical protein	0.0171	0.2321	0.2314
Echinococcus granulosus	Protein kinase C brain isozyme	0.011	0.1411	0.1402

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (functional)	0 uM	Compound was tested for the inhibition of cholesterol biosynthesis from [14C]- acetate in freshly isolated rat hepatocytes; ND-Not determined	ChEMBL.	2061928
I50 (functional)	0 uM	Compound was tested for the inhibition of cholesterol biosynthesis from [14C]- acetate in freshly isolated from human skin fibroblasts; ND-Not determined	ChEMBL.	2061928
I50 (binding)	= 197 uM	Inhibitory activity against liver microsomal Squalene synthase	ChEMBL.	2061928
IC50 (functional)	uM	Compound was tested for the inhibition of cholesterol biosynthesis from [14C]- acetate in freshly isolated from human skin fibroblasts; ND-Not determined	ChEMBL.	2061928
IC50 (binding)	= 197 uM	Inhibitory activity against liver microsomal Squalene synthase	ChEMBL.	2061928

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: CHEMBL416844

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 82254