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-VNVUOZPZSA-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
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
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0335	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0146	0.0212
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1553	0.1483
Loa Loa (eye worm)	hypothetical protein	0.004	0.0988	0.615
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
Trypanosoma brucei	unspecified product	0.0023	0.0458	0.022
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0085	0.0108
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
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0332	0.1681
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
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0458	0.0437
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Schistosoma mansoni	cpg binding protein	0.0036	0.0854	0.0834
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0131	0.3763	0.6433
Trypanosoma brucei	DNA polymerase eta, putative	0.0053	0.1371	0.1155
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0085	0.0108
Schistosoma mansoni	hypothetical protein	0.0019	0.0332	0.031
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0332	0.0532
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Echinococcus granulosus	cpg binding protein	0.0036	0.0854	0.1431
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0611	0.016
Schistosoma mansoni	cpg binding protein	0.0036	0.0854	0.0834
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0131	0.3763	0.3463
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0458	0.5
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0335	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0332	0.0253
Schistosoma mansoni	hypothetical protein	0.0012	0.0146	0.0123
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1299	0.2195
Brugia malayi	hypothetical protein	0.0018	0.0312	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1553	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0335	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0053	0.1371	0.0956
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0335	1	0.5
Schistosoma mansoni	cpg binding protein	0.0034	0.0796	0.0775
Leishmania major	hypothetical protein, conserved	0.0028	0.0611	0.016
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1371	0.876
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0458	0.0749
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0458	0.0749
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Brugia malayi	ImpB/MucB/SamB family protein	0.0053	0.1371	0.13
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
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0332	0.0532
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0749
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0332	0.0532
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Brugia malayi	hypothetical protein	0.0028	0.0611	0.0534
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0988	0.0914
Echinococcus granulosus	dna polymerase eta	0.0053	0.1371	0.2319
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.0894	0.0301
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0611	0.016
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0611	0.3583
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0335	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0335	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0796	0.4842
Echinococcus multilocularis	dna polymerase eta	0.0053	0.1371	0.2319
Echinococcus granulosus	GPCR family 2	0.0019	0.0332	0.0532
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0749
Schistosoma mansoni	hypothetical protein	0.0199	0.5837	0.5827
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0335	1	1
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	DNA polymerase kappa, putative	0.0023	0.0458	0.022
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
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0146	0.0212
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
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0332	0.0253
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
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0335	1	1
Leishmania major	DNA polymerase eta, putative	0.0053	0.1371	0.0956
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.1716	0.1177
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0131	0.3763	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0458	0.038
Echinococcus multilocularis	geminin	0.0199	0.5837	1
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
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0458	0.1218
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.022
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1299	0.2195
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
Schistosoma mansoni	hypothetical protein	0.0199	0.5837	0.5827
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0458	0.1218
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0335	1	1
Leishmania major	dihydroorotate dehydrogenase	0.0335	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.0894	0.0457
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1299	0.2195
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0458	0.0437
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0611	0.0377
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0335	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.022
Schistosoma mansoni	hypothetical protein	0.004	0.0988	0.0967
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0131	0.3763	0.6433
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0131	0.3763	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0335	1	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0332	0.0532
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.3763	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0458	0.2542
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0335	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 13.7 %	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)	= 4.2 ug ml-1	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 4.2 ug ml-1	Cytotoxicity against human WiDr cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 6.2 ug ml-1	Cytotoxicity against human Hep2 cells by MTT assay	ChEMBL.	20144547
ED50 (functional)	= 8.8 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: CHEMBL2021474

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1649912