TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 628.665 | Formula: C36H36O10
H donors: 3 H acceptors: 5 LogP: 3.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@]12O[C@H]1[C@H]1C3OC4(OC1([C@]1([C@@]([C@@H]2O)(O)C(=O)C=C1)C)[C@@H]([C@H](C3(O4)C(=C)C)OC(=O)/C=C/c1ccccc1)C)c1ccccc1
InChi: 1S/C36H36O10/c1-20(2)33-27(42-25(39)16-15-22-11-7-5-8-12-22)21(3)35-26(29(33)44-36(45-33,46-35)23-13-9-6-10-14-23)28-32(19-37,43-28)30(40)34(41)24(38)17-18-31(34,35)4/h5-18,21,26-30,37,40-41H,1,19H2,2-4H3/b16-15+/t21-,26+,27-,28+,29?,30-,31-,32+,33?,34-,35?,36?/m1/s1
InChiKey: GMZCSHGJNZMDDN-JLQUJBLZSA-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
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0155	0.0155
Echinococcus granulosus	GPCR family 2	0.0184	0.2937	0.7153
Brugia malayi	hypothetical protein	0.0032	0.0232	0.0232
Schistosoma mansoni	tar DNA-binding protein	0.025	0.4107	0.6101
Brugia malayi	MH2 domain containing protein	0.0494	0.8431	0.8431
Brugia malayi	Smad1	0.0034	0.0265	0.0265
Echinococcus multilocularis	nibrin	0.0032	0.0232	0.0565
Brugia malayi	MH1 domain containing protein	0.0034	0.0265	0.0265
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0032	0.0232	0.5
Brugia malayi	DKFZp564C0469 protein	0.0032	0.0232	0.0232
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0032	0.0232	0.5
Trypanosoma cruzi	FHA domain containing protein, putative	0.0032	0.0232	1
Schistosoma mansoni	DNA ligase IV	0.0032	0.0232	0.0345
Loa Loa (eye worm)	Smad1	0.0034	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0184	0.2937	0.7153
Echinococcus granulosus	nibrin	0.0032	0.0232	0.0565
Giardia lamblia	Replication factor C, subunit 1	0.0032	0.0232	0.5
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0032	0.0232	0.5
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0032	0.0232	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0232	0.5
Schistosoma mansoni	hypothetical protein	0.0184	0.2937	0.4364
Plasmodium vivax	replication factor C subunit 1, putative	0.0032	0.0232	1
Schistosoma mansoni	hypothetical protein	0.0399	0.6731	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0155	0.6693
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0155	0.6693
Echinococcus granulosus	smad	0.0034	0.0265	0.0647
Leishmania major	hypothetical protein, conserved	0.0027	0.0155	1
Schistosoma mansoni	topbp1	0.0032	0.0232	0.0345
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0232	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0184	0.2937	0.2937
Treponema pallidum	DNA ligase (lig)	0.0032	0.0232	0.5
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0265	0.0394
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0155	0.6693
Onchocerca volvulus		0.0032	0.0232	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.025	0.4107	0.4107
Entamoeba histolytica	hypothetical protein	0.0032	0.0232	0.5
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0032	0.0232	0.5
Toxoplasma gondii	ATPase, AAA family protein	0.0032	0.0232	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0155	0.6693
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0583	1	1
Schistosoma mansoni	smad	0.0034	0.0265	0.0394
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0265	0.0394
Echinococcus multilocularis	smad	0.0034	0.0265	0.0647
Loa Loa (eye worm)	TAR-binding protein	0.025	0.4107	0.4107
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0232	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0265	0.0647
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0155	0.6693
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0265	0.0647
Brugia malayi	Latrophilin receptor protein 2	0.0184	0.2937	0.2937
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0155	0.6693
Echinococcus granulosus	replication factor c subunit 1	0.0032	0.0232	0.0565
Echinococcus granulosus	tar DNA binding protein	0.025	0.4107	1
Brugia malayi	MH2 domain containing protein	0.0034	0.0265	0.0265
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0583	1	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0265	0.0647
Echinococcus multilocularis	Smad4	0.0034	0.0265	0.0647
Brugia malayi	Pax transcription activation domain interacting protein	0.0032	0.0232	0.0232
Loa Loa (eye worm)	transcription factor SMAD2	0.0494	0.8431	0.8431
Brugia malayi	MH1 domain containing protein	0.0034	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0032	0.0232	0.0232
Echinococcus multilocularis	GPCR, family 2	0.0184	0.2937	0.7153
Schistosoma mansoni	Smad4	0.0034	0.0265	0.0394
Schistosoma mansoni	hypothetical protein	0.0184	0.2937	0.4364
Loa Loa (eye worm)	hypothetical protein	0.0184	0.2937	0.2937
Schistosoma mansoni	tar DNA-binding protein	0.025	0.4107	0.6101
Echinococcus multilocularis	tar DNA binding protein	0.025	0.4107	1
Brugia malayi	topoisomerase	0.0032	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0399	0.6731	0.6731
Brugia malayi	RNA binding protein	0.025	0.4107	0.4107
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0184	0.2937	0.7153
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0032	0.0232	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0232	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0265	0.0265
Schistosoma mansoni	topbp1	0.0032	0.0232	0.0345
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0155	0.6693
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0032	0.0232	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.025	0.4107	0.4107
Chlamydia trachomatis	DNA ligase	0.0032	0.0232	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0032	0.0232	0.5
Trichomonas vaginalis	replication factor C large subunit, putative	0.0032	0.0232	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0265	0.0647
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0232	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0	0.5
Schistosoma mansoni	hypothetical protein	0.0184	0.2937	0.4364
Echinococcus granulosus	Smad4	0.0034	0.0265	0.0647
Brugia malayi	hypothetical protein	0.0027	0.0155	0.0155
Loa Loa (eye worm)	MH2 domain-containing protein	0.0494	0.8431	0.8431
Schistosoma mansoni	tar DNA-binding protein	0.025	0.4107	0.6101
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0184	0.2937	0.2937
Brugia malayi	TAR-binding protein	0.025	0.4107	0.4107
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0265	0.0394
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0184	0.2937	0.7153
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0184	0.2937	0.7153
Schistosoma mansoni	hypothetical protein	0.0184	0.2937	0.4364
Plasmodium falciparum	replication factor C subunit 1, putative	0.0032	0.0232	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0032	0.0232	1
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0232	0.5
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0032	0.0232	1
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0265	0.0394
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0265	0.0265
Brugia malayi	hypothetical protein	0.0032	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0232	0.0232
Echinococcus multilocularis	replication factor c subunit 1	0.0032	0.0232	0.0565
Brugia malayi	latrophilin 2 splice variant baaae	0.0399	0.6731	0.6731
Loa Loa (eye worm)	hypothetical protein	0.0583	1	1
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0032	0.0232	1
Brugia malayi	MH2 domain containing protein	0.0034	0.0265	0.0265
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0232	0.5
Loa Loa (eye worm)	RNA binding protein	0.025	0.4107	0.4107
Schistosoma mansoni	chromosome transmission fidelity factor	0.0032	0.0232	0.0345
Schistosoma mansoni	tar DNA-binding protein	0.025	0.4107	0.6101
Schistosoma mansoni	tar DNA-binding protein	0.025	0.4107	0.6101

Activities

Activity type	Activity value	Assay description	Source	Reference
ILS (ADMET)	0 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.8 mg/kg; Toxic	ChEMBL.	No reference
ILS (ADMET)	0 %	In vivo activity of the compound was determined against mice infected with mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.4 mg/kg; Toxic	ChEMBL.	No reference
ILS (functional)	< 20 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.05 mg/kg	ChEMBL.	No reference
ILS (functional)	< 20 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.05 mg/kg	ChEMBL.	No reference
ILS (functional)	= 60 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.1 mg/kg	ChEMBL.	No reference
ILS (functional)	= 60 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.1 mg/kg	ChEMBL.	No reference
ILS (functional)	= 73 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.2 mg/kg	ChEMBL.	No reference
ILS (functional)	= 73 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dose of 0.2 mg/kg	ChEMBL.	No reference

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: CHEMBL432187

Bibliographic References

No literature references available for this target.

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Detailed information for compound 148111