TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 502.555 | Formula: C30H30O7
H donors: 3 H acceptors: 4 LogP: 5.97 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O)O)C
InChi: 1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3
InChiKey: CYONWSIQFYQFOS-UHFFFAOYSA-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
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0066	0.0607	0.0607
Echinococcus granulosus	acetylcholinesterase	0.0872	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0147	0.1554	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0025	0.5
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0872	1	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0186	0.2008	0.1989
Echinococcus granulosus	para nitrobenzyl esterase	0.0147	0.1554	0.1533
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0388	0.0025
Echinococcus granulosus	BC026374 protein S09 family	0.0147	0.1554	0.1533
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0025	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0025	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0025	0.0249
Onchocerca volvulus		0.0147	0.1554	0.7853
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0551	0.0551
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0147	0.1554	0.1554
Brugia malayi	Melibiase family protein	0.0066	0.0607	0.0584
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2521	0.2502
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1216	0.1194
Echinococcus multilocularis	acetylcholinesterase	0.0872	1	1
Brugia malayi	MH2 domain containing protein	0.0118	0.1216	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0551	0.0528
Brugia malayi	mbt repeat family protein	0.0047	0.0388	0.0364
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0099	0.0992	0.0992
Onchocerca volvulus		0.0047	0.0388	0.0025
Echinococcus granulosus	carboxylesterase 5A	0.0872	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Echinococcus granulosus	geminin	0.0165	0.176	0.1739
Echinococcus multilocularis	geminin	0.0165	0.176	0.1739
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0551	0.0551
Echinococcus multilocularis	carboxylesterase 5A	0.0872	1	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0099	0.0992	0.0992
Brugia malayi	hypothetical protein	0.0147	0.1554	0.1533
Onchocerca volvulus		0.0147	0.1554	0.7853
Brugia malayi	hypothetical protein	0.023	0.2521	0.2502
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0551	0.0528
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0384	0.0384
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.0464	0.044
Loa Loa (eye worm)	carboxylesterase	0.0147	0.1554	0.1533
Brugia malayi	N-terminal motif family protein	0.0175	0.1873	0.1853
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0384	0.036
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0025	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0147	0.1554	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0147	0.1554	0.1554
Schistosoma mansoni	hypothetical protein	0.0047	0.0384	0.0384
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0388	0.0364
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0147	0.1554	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0388	0.0364
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0186	0.2008	0.1989
Trichomonas vaginalis	spcc417.12 protein, putative	0.0147	0.1554	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0025	0.0025
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0388	0.0388
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0872	1	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.0464	0.044
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Brugia malayi	RNA binding protein	0.0061	0.0551	0.0528
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0099	0.0992	0.097
Schistosoma mansoni	acetylcholinesterase	0.0147	0.1554	0.1554
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0388	0.0364
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0388	0.0364
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0388	0.0388
Echinococcus multilocularis	para nitrobenzyl esterase	0.0147	0.1554	0.1533
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0099	0.0992	0.0992
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Schistosoma mansoni	hypothetical protein	0.0165	0.176	0.176
Schistosoma mansoni	hypothetical protein	0.0165	0.176	0.176
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0388	0.0388
Echinococcus multilocularis	neuroligin	0.0147	0.1554	0.1533
Onchocerca volvulus		0.0147	0.1554	0.7853
Schistosoma mansoni	hypothetical protein	0.0287	0.3187	0.3187
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0551	0.0551
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0025	0.5
Loa Loa (eye worm)	hypothetical protein	0.0175	0.1873	0.1853
Brugia malayi	mbt repeat family protein	0.0047	0.0388	0.0364
Echinococcus granulosus	acetylcholinesterase	0.0872	1	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0099	0.0992	0.0992
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0147	0.1554	0.1554
Loa Loa (eye worm)	carboxylesterase	0.0147	0.1554	0.1533
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0099	0.0992	0.097
Loa Loa (eye worm)	carboxylesterase	0.0872	1	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0175	0.1873	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0147	0.1554	0.1533
Onchocerca volvulus		0.0147	0.1554	0.7853
Brugia malayi	TAR-binding protein	0.0061	0.0551	0.0528
Echinococcus multilocularis	acetylcholinesterase	0.0872	1	1
Schistosoma mansoni	gliotactin	0.0147	0.1554	0.1554
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2521	0.2502
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0464	0.044
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0147	0.1554	0.1533
Brugia malayi	Carboxylesterase family protein	0.0147	0.1554	0.1533
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0551	0.0528
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0066	0.0607	0.0607
Loa Loa (eye worm)	hypothetical protein	0.023	0.2521	0.2502
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.0464	0.044
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0099	0.0992	0.097
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0025	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0388	0.0364
Mycobacterium ulcerans	carboxylesterase, LipT	0.0147	0.1554	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0551	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0388	0.0364
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.0464	0.044
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0147	0.1554	0.1533
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0025	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0147	0.1554	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0607	0.0584
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0147	0.1554	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1554	0.1533
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.0464	0.0464
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0551	0.0528
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.0464	0.044
Brugia malayi	Carboxylesterase family protein	0.0147	0.1554	0.1533
Brugia malayi	Carboxylesterase family protein	0.0147	0.1554	0.1533
Toxoplasma gondii	melibiase subfamily protein	0.0099	0.0992	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0551	0.0551
Loa Loa (eye worm)	MBCTL1	0.0054	0.0464	0.044
Echinococcus granulosus	neuroligin	0.0147	0.1554	0.1533
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1216	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0872	1	1
Brugia malayi	Carboxylesterase family protein	0.0147	0.1554	0.1533
Loa Loa (eye worm)	acetylcholinesterase 1	0.0872	1	1
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0551	0.0528
Onchocerca volvulus		0.0147	0.1554	0.7853
Brugia malayi	Carboxylesterase family protein	0.0872	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0551	0.0551
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0147	0.1554	0.1554
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0025	0.0249

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 6.1 ug ml-1	Cytotoxicity against human A549 cells	ChEMBL.	15165133
ED50 (functional)	= 6.7 ug ml-1	Cytotoxicity against human MCF7 cells	ChEMBL.	15165133

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: CHEMBL516550

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1015745