TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 598.812 | Formula: C32H58N2O8
H donors: 4 H acceptors: 6 LogP: 5.8 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCOC(=O)[C@H]1CCC(C(=O)N(C1)C)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC
InChi: 1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-21-42-32(40)24-18-19-25(31(39)34(4)22-24)33-30(38)29(41-5)28(37)27(36)26(35)20-17-23(2)3/h17,20,23-29,35-37H,6-16,18-19,21-22H2,1-5H3,(H,33,38)/b20-17+/t24-,25?,26+,27-,28+,29+/m0/s1
InChiKey: IVVDPBRFHAVLGS-RMZPQZDQSA-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 ulcerans	inosine 5'-monophosphate dehydrogenase	0.0408	0.3107	0.7385
Onchocerca volvulus		0.0937	1	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Brugia malayi	Galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Toxoplasma gondii	IMP dehydrogenas	0.0408	0.3107	0.5
Leishmania major	guanosine monophosphate reductase	0.0408	0.3107	0.5
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0408	0.3107	0.3107
Brugia malayi	Galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0408	0.3107	0.3107
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0408	0.3107	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0408	0.3107	0.5
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0384	0.2792	0.5
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0484	0.4096	1
Onchocerca volvulus	Galectin homolog	0.0229	0.0777	0.0777
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0484	0.4096	1
Trypanosoma cruzi	GMP reductase	0.0408	0.3107	0.5
Mycobacterium ulcerans	hypothetical protein	0.0484	0.4096	1
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0408	0.3107	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0408	0.3107	0.5
Loa Loa (eye worm)	pax transcription factor protein 2	0.0937	1	1
Brugia malayi	galectin	0.0229	0.0777	0.0777
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0214	0.0582	0.0705
Brugia malayi	galectin	0.0229	0.0777	0.0777
Loa Loa (eye worm)	galectin	0.0229	0.0777	0.0777
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0408	0.3107	0.7385
Loa Loa (eye worm)	galectin	0.0229	0.0777	0.0777
Mycobacterium tuberculosis	Probable aminotransferase	0.0484	0.4096	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0777	0.0777
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0777	0.0777
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0408	0.3107	0.7187
Brugia malayi	Galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Brugia malayi	Galactoside-binding lectin family protein	0.0229	0.0777	0.0777
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0384	0.2792	0.5
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0484	0.4096	1
Onchocerca volvulus	Galectin homolog	0.0229	0.0777	0.0777
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0408	0.3107	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0408	0.3107	0.5
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0484	0.4096	0.5
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0408	0.3107	0.5
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0384	0.2792	0.655
Trypanosoma brucei	GMP reductase	0.0408	0.3107	0.5
Trypanosoma cruzi	GMP reductase	0.0408	0.3107	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0408	0.3107	0.5
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0408	0.3107	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0777	0.0777

Activities

Activity type	Activity value	Assay description	Source	Reference
Body weight (functional)	= -2.3 %	In vivo percent body weight versus MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 33 micromol/Kg	ChEMBL.	11606134
Body weight (functional)	= -2.3 %	In vivo percent body weight versus MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 33 micromol/Kg	ChEMBL.	11606134
Body weight (functional)	= 0.5 %	In vivo percent body weight versus MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 10 umol/kg	ChEMBL.	11606134
Body weight (functional)	= 0.5 %	In vivo percent body weight versus MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 10 umol/kg	ChEMBL.	11606134
IC50 (functional)	= 0.0024 uM	Antiproliferative activity against MDA-MB-435 human breast carcinoma cells in vitro using MDA-MB-435 monolayer growth assay.	ChEMBL.	11606134
IC50 (functional)	= 0.0024 uM	Antiproliferative activity against MDA-MB-435 human breast carcinoma cells in vitro using MDA-MB-435 monolayer growth assay.	ChEMBL.	11606134
Ratio (functional)	= 0	In vivo ratio of dead/total MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 10 umol/kg; value is 0/8	ChEMBL.	11606134
Ratio (functional)	= 0	In vivo ratio of dead/total against MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 33 micromol/Kg; value is 0/8	ChEMBL.	11606134
T/C (functional)	< 31 %	In vivo percent T/C against MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 33 micromol/Kg	ChEMBL.	11606134
T/C (functional)	< 31 %	In vivo percent T/C against MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 33 micromol/Kg	ChEMBL.	11606134
T/C (functional)	< 45 %	In vivo percent T/C against MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 10 umol/kg	ChEMBL.	11606134
T/C (functional)	< 45 %	In vivo percent T/C against MDA-MB-435 human breast carcinoma cells implanted sc in mice at a dose 10 umol/kg	ChEMBL.	11606134

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11606134

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 214566