TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.461 | Formula: C21H30O4
H donors: 0 H acceptors: 2 LogP: 3.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC[C@@H]1CC[C@]2([C@H]([C@]1(C)CCC1=CCOC1=O)CC(=O)C=C2C)C
InChi: 1S/C21H30O4/c1-14-11-17(22)12-18-20(14,2)9-6-16(13-24-4)21(18,3)8-5-15-7-10-25-19(15)23/h7,11,16,18H,5-6,8-10,12-13H2,1-4H3/t16-,18+,20+,21+/m0/s1
InChiKey: TXIVOGDXGAEUOM-RCVZYCBYSA-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
Giardia lamblia	Kinase, PLK	0.0092	1	0.5
Brugia malayi	CHD4 protein	0.0013	0.0988	0.0498
Brugia malayi	CXXC zinc finger family protein	0.0028	0.2723	0.2328
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.4607	0.4421
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.7256	0.7103
Trichomonas vaginalis	chromobox protein, putative	0.0011	0.0806	0.0557
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.3867	0.3701
Trichomonas vaginalis	chromobox protein, putative	0.0011	0.0806	0.0557
Schistosoma mansoni	cpg binding protein	0.003	0.2904	0.2904
Echinococcus granulosus	chromobox protein 1	0.0068	0.7256	0.7161
Echinococcus multilocularis	chromobox protein 1	0.0068	0.7256	0.7161
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0011	0.0806	0.0489
Onchocerca volvulus		0.0012	0.0876	0.0076
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0092	1	1
Trypanosoma brucei	polo-like protein kinase	0.0092	1	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0011	0.0806	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0038	0.3867	0.3525
Echinococcus multilocularis	Chromobox protein 3	0.0011	0.0806	0.0489
Brugia malayi	chromobox protein homolog 3	0.0038	0.3867	0.3534
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Onchocerca volvulus		0.0028	0.2723	0.2085
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Echinococcus granulosus	chromobox protein 1	0.0068	0.7256	0.7161
Echinococcus multilocularis	cpg binding protein	0.003	0.2904	0.2659
Schistosoma mansoni	cpg binding protein	0.003	0.2904	0.2904
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.2723	0.2318
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0011	0.0806	0.5
Brugia malayi	Valyl-tRNA synthetase	0.0011	0.0806	0.0307
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.4607	0.4421
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.4607	0.4421
Loa Loa (eye worm)	CHromoDomain protein family member	0.0013	0.0988	0.0486
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Brugia malayi	M-phase phosphoprotein, mpp8	0.0011	0.0806	0.0307
Echinococcus granulosus	chromobox protein 2	0.0011	0.0806	0.0489
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0988	0.0988
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0011	0.0806	0.0806
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.3867	0.3329
Schistosoma mansoni	serine/threonine protein kinase	0.0092	1	1
Echinococcus multilocularis	chromobox protein 2	0.0011	0.0806	0.0489
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.5567	1
Brugia malayi	Associated with TFs and helicases family protein	0.0011	0.0806	0.0307
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.4195	0.3686
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Plasmodium falciparum	heterochromatin protein 1	0.0011	0.0806	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.4195	0.4038
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0013	0.0988	0.0676
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.4195	0.4038
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0017	0.1527	0.1296
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.0806	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0017	0.1527	0.1296
Onchocerca volvulus		0.003	0.2933	0.2313
Echinococcus multilocularis	Chromo domain	0.0011	0.0806	0.0489
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0.0806	0.0557
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0092	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.4607	0.4314
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.6287	0.6287
Echinococcus granulosus	Chromo domain	0.0011	0.0806	0.0489
Trichomonas vaginalis	chromobox protein, putative	0.0011	0.0806	0.0557
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0011	0.0806	0.0557
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Schistosoma mansoni	cpg binding protein	0.0028	0.2723	0.2723
Loa Loa (eye worm)	helicase	0.0011	0.0806	0.0294
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.2605	0.2404
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0012	0.0876	0.0876
Brugia malayi	SET domain containing protein	0.0012	0.0876	0.038
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0092	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.472	0.4577
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.0806	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.4607	0.4421
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0092	1	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0092	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.4607	0.4307
Plasmodium vivax	heterochromatin protein 1, putative	0.0011	0.0806	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.472	0.4577
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0011	0.0806	0.0806
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0011	0.0806	0.0307
Brugia malayi	hypothetical protein	0.0011	0.0806	0.0307
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.114	0.09
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Echinococcus granulosus	cpg binding protein	0.003	0.2904	0.2659
Loa Loa (eye worm)	hypothetical protein	0.003	0.2933	0.254
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0092	1	0.5
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0013	0.0988	0.0676
Trichomonas vaginalis	hypothetical protein	0.0011	0.0806	0.0557
Trichomonas vaginalis	CAMK family protein kinase	0.0092	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.7256	0.7182
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.7256	0.7182
Brugia malayi	Heterochromatin protein 1	0.0068	0.7256	0.7107
Echinococcus multilocularis	chromobox protein 1	0.0068	0.7256	0.7161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4607	0.4607
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Schistosoma mansoni	chromobox protein	0.0011	0.0806	0.0806
Schistosoma mansoni	chromobox protein	0.0011	0.0806	0.0806
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.3867	0.3701
Trichomonas vaginalis	Heterochromatin protein, putative	0.0011	0.0806	0.0557
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0528	0.02
Schistosoma mansoni	chromobox protein	0.0068	0.7256	0.7256
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0011	0.0806	0.0557
Brugia malayi	Protein cec-1.	0.0011	0.0806	0.0307
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4607	0.4607
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0011	0.0806	0.0489
Schistosoma mansoni	kinase	0.0047	0.4858	0.4858
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0017	0.1527	0.1296
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.1193	0.0954
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.2605	0.2404
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0528	0.02
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0334	0.0334
Schistosoma mansoni	hypothetical protein	0.0011	0.0806	0.0806
Echinococcus granulosus	Chromobox protein 3	0.0011	0.0806	0.0489
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4607	0.4607
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0.0806	0.0806
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0806	0.0557
Schistosoma mansoni	chromobox protein	0.0068	0.7256	0.7256
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0806	0.0294
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.1193	0.0954

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 88.9 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum RKL9 after 24 hrs by Giemsa staining	ChEMBL.	20570512
IC50 (functional)	= 94.4 uM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum MRC2 infected in human erythrocytes after 24 hrs by Giemsa staining	ChEMBL.	20570512

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: CHEMBL1171021

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1136590