TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.47 | Formula: C22H30O6
H donors: 1 H acceptors: 3 LogP: 2.03 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@H]1/C(=C/CCC(=C)[C@H]2O[C@]([C@H](C[C@H]3[C@H]1OC(=O)C3=C)O)(C)CC2)/C
InChi: 1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17+,18+,19+,20-,22-/m1/s1
InChiKey: CVGWYDBQFQBYKB-PUSMEUJESA-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	Probable dihydroorotate dehydrogenase PyrD	0.0335	1	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0458	0.2542
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0332	0.0532
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0335	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0131	0.3763	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0131	0.3763	0.6433
Schistosoma mansoni	hypothetical protein	0.004	0.0988	0.0967
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0458	0.0437
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0611	0.0377
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1299	0.2195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0335	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1299	0.1279
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1299	0.1279
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.0894	0.0457
Leishmania major	dihydroorotate dehydrogenase	0.0335	1	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0335	1	1
Schistosoma mansoni	hypothetical protein	0.0199	0.5837	0.5827
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0458	0.1218
Onchocerca volvulus		0.0034	0.0796	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1299	0.2195
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.022
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0458	0.1218
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0072	0.1949	0.1931
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.022
Echinococcus multilocularis	geminin	0.0199	0.5837	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0458	0.038
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0131	0.3763	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.1716	0.1177
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0335	1	1
Leishmania major	DNA polymerase eta, putative	0.0053	0.1371	0.0956
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.1553	0.1483
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0335	1	1
Echinococcus granulosus	geminin	0.0199	0.5837	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0332	0.0253
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1299	0.1227
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0131	0.3763	0.6433
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0146	0.0212
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1299	0.8269
Leishmania major	DNA polymerase eta, putative	0.0037	0.0894	0.0457
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.022
Echinococcus multilocularis	cpg binding protein	0.0036	0.0854	0.1431
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0335	1	1
Schistosoma mansoni	hypothetical protein	0.0199	0.5837	0.5827
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0749
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0332	0.0532
Echinococcus multilocularis	dna polymerase eta	0.0053	0.1371	0.2319
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0796	0.4842
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0335	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0335	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0611	0.016
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0611	0.3583
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.0894	0.0301
Echinococcus granulosus	dna polymerase eta	0.0053	0.1371	0.2319
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0988	0.0914
Brugia malayi	hypothetical protein	0.0028	0.0611	0.0534
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0332	0.0532
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0749
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0332	0.0532
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0796	0.072
Brugia malayi	Zinc finger, C2H2 type family protein	0.0131	0.3763	0.3712
Brugia malayi	ImpB/MucB/SamB family protein	0.0053	0.1371	0.13
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0458	0.0749
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0458	0.0749
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1371	0.876
Schistosoma mansoni	cpg binding protein	0.0034	0.0796	0.0775
Leishmania major	hypothetical protein, conserved	0.0028	0.0611	0.016
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0335	1	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0053	0.1371	0.0956
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0335	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1553	1
Brugia malayi	hypothetical protein	0.0018	0.0312	0.0233
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1299	0.2195
Schistosoma mansoni	hypothetical protein	0.0012	0.0146	0.0123
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0332	0.0253
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0335	1	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0458	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0131	0.3763	0.3463
Schistosoma mansoni	cpg binding protein	0.0036	0.0854	0.0834
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0611	0.016
Echinococcus granulosus	cpg binding protein	0.0036	0.0854	0.1431
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0332	0.0532
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0085	0.0108
Trypanosoma brucei	DNA polymerase eta, putative	0.0053	0.1371	0.1155
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0131	0.3763	0.6433
Schistosoma mansoni	cpg binding protein	0.0036	0.0854	0.0834
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0458	0.0437
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.1553	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0332	0.1681
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0332	0.1681
Schistosoma mansoni	DNA polymerase eta	0.0053	0.1371	0.1351
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1299	0.1279
Trypanosoma brucei	unspecified product	0.0023	0.0458	0.022
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0085	0.0108
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1299	0.2195
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0131	0.3763	0.6433
Loa Loa (eye worm)	hypothetical protein	0.004	0.0988	0.615
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1553	0.1483
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0146	0.0212
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0335	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0332	0.0532

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 13.3 %	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated iNOS protein expression by measuring iNOS protein level at 10 uM by Western blot relative to untreated control	ChEMBL.	20144547
ED50 (functional)	= 3.2 ug ml-1	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 3.2 ug ml-1	Cytotoxicity against human WiDr cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 4.5 ug ml-1	Cytotoxicity against human Hep2 cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 5.6 ug ml-1	Cytotoxicity against human DaOY cells by MTT assay	ChEMBL.	20144547

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: CHEMBL2021475

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1649913