TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.536 | Formula: C27H35O8P
H donors: 0 H acceptors: 1 LogP: 5.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H]1O[C@@]2(C)OOC31[C@@H](CCC[C@@H]3C[C@@H]2C)CCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChi: 1S/C27H35O8P/c1-20-19-22-12-10-11-21(27(22)25(29-3)31-26(20,2)34-35-27)17-18-30-36(28,32-23-13-6-4-7-14-23)33-24-15-8-5-9-16-24/h4-9,13-16,20-22,25H,10-12,17-19H2,1-3H3/t20-,21-,22+,25-,26-,27?/m0/s1
InChiKey: HLMRTRQKCGUMRI-NCOVNGGWSA-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	PAB1-binding protein , putative	0.0051	0.0154	0.0194
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0851	0.7906	0.7906
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Echinococcus multilocularis	lamin dm0	0.0111	0.0732	0.0732
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0001	0.0001
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0103	0.066	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0276	0.0349
Trypanosoma brucei	RNA helicase, putative	0.0136	0.0981	0.124
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0276	0.0349
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0851	0.7906	0.7906
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0851	0.7906	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0072	0.0072
Toxoplasma gondii	isocitrate dehydrogenase	0.0851	0.7906	1
Schistosoma mansoni	intermediate filament proteins	0.0111	0.0732	0.0926
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0276	0.0349
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Echinococcus multilocularis	tumor protein p63	0.1067	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0276	0.0349
Brugia malayi	hypothetical protein	0.0043	0.0072	0.0092
Brugia malayi	cytoplasmic intermediate filament protein	0.0059	0.0234	0.0296
Brugia malayi	beta-lactamase family protein	0.0035	0.0001	0.0001
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0851	0.7906	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.0154	0.0194
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0276	0.0349
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0795	0.7362	0.7362
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0103	0.066	0.0835
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0851	0.7906	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0276	0.0276
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.0154	0.0194
Echinococcus multilocularis	microtubule associated protein 2	0.071	0.6546	0.6546
Schistosoma mansoni	hypothetical protein	0.0367	0.3217	0.4069
Schistosoma mansoni	lamin	0.0111	0.0732	0.0926
Leishmania major	hypothetical protein, conserved	0.0051	0.0154	0.0194
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0851	0.7906	1
Echinococcus multilocularis	lamin	0.0111	0.0732	0.0732
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0851	0.7906	1
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0103	0.066	0.0835
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0851	0.7906	0.7906
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0001	0.0001
Brugia malayi	Probable isocitrate dehydrogenase	0.0103	0.066	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0737	0.0933
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0276	0.0349
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0103	0.066	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0154	0.0195
Brugia malayi	hypothetical protein	0.0232	0.1905	0.241
Onchocerca volvulus		0.0047	0.0117	0.0992
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0103	0.066	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0157	0.0199
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0103	0.066	0.5
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0001	0.0001
Onchocerca volvulus		0.0111	0.0732	0.6241
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0103	0.066	0.066
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0851	0.7906	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0276	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0232	0.1905	0.241
Brugia malayi	beta-lactamase	0.0035	0.0001	0.0001
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0103	0.066	0.0835
Onchocerca volvulus		0.0156	0.1172	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0712	0.0901
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0072	0.0092
Echinococcus granulosus	lamin dm0	0.0111	0.0732	0.0732
Schistosoma mansoni	hypothetical protein	0.0047	0.0117	0.0148
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0851	0.7906	1
Schistosoma mansoni	hypothetical protein	0.0076	0.0396	0.0501
Brugia malayi	Intermediate filament tail domain containing protein	0.0111	0.0732	0.0926
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0117	0.0148
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0851	0.7906	0.7906
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0276	0.0349
Schistosoma mansoni	hypothetical protein	0.0136	0.0981	0.124
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0072	0.0072
Echinococcus granulosus	lamin	0.0111	0.0732	0.0732
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.0154	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0157	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0732	0.0926
Brugia malayi	TAR-binding protein	0.0064	0.0276	0.0349
Brugia malayi	RNA binding protein	0.0064	0.0276	0.0349
Toxoplasma gondii	isocitrate dehydrogenase	0.0851	0.7906	1
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0103	0.066	0.066
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.0154	0.0194
Schistosoma mansoni	hypothetical protein	0.0367	0.3217	0.4069
Schistosoma mansoni	lamin	0.0111	0.0732	0.0926
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0276	0.0349
Brugia malayi	isocitrate dehydrogenase	0.0851	0.7906	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0001	0.0001
Echinococcus granulosus	intermediate filament protein	0.0111	0.0732	0.0732
Schistosoma mansoni	unc-13 (munc13)	0.0103	0.066	0.0835
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0001	0.0001
Echinococcus granulosus	geminin	0.0367	0.3217	0.3217
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.1905	0.1905
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.1844	0.2332
Schistosoma mansoni	hypothetical protein	0.0043	0.0072	0.0092
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0851	0.7906	1
Brugia malayi	intermediate filament protein	0.0111	0.0732	0.0926
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0103	0.066	0.066
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0396	0.0501
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0851	0.7906	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0053	0.0177	0.0177
Onchocerca volvulus		0.0111	0.0732	0.6241
Brugia malayi	Probable isocitrate dehydrogenase	0.0103	0.066	0.0835
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.0737	0.0933
Echinococcus multilocularis	musashi	0.0111	0.0732	0.0732
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0103	0.066	0.066
Schistosoma mansoni	cellular tumor antigen P53	0.0156	0.1172	0.1483
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0851	0.7906	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0053	0.0177	0.0177
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0001	0.0001
Echinococcus granulosus	microtubule associated protein 2	0.071	0.6546	0.6546
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Leishmania major	isocitrate dehydrogenase, putative	0.0103	0.066	0.0834
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.1905	0.1905
Schistosoma mansoni	isocitrate dehydrogenase	0.0103	0.066	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1172	0.1483
Echinococcus multilocularis	isocitrate dehydrogenase	0.0851	0.7906	0.7906
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0103	0.066	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.066	0.0835
Brugia malayi	Isocitrate dehydrogenase	0.0851	0.7906	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0851	0.7906	0.7906
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0117	0.0148
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.0737	0.0933
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0103	0.066	0.0834
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.0737	0.0933
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0059	0.0234	0.0296
Schistosoma mansoni	microtubule-associated protein tau	0.071	0.6546	0.8279
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0177	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0051	0.0154	0.0195
Echinococcus multilocularis	geminin	0.0367	0.3217	0.3217
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0103	0.066	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0103	0.066	0.0835
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0001	0.0001
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.0396	0.0501
Loa Loa (eye worm)	intermediate filament protein	0.0111	0.0732	0.0926
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0001	0.0001
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0111	0.0732	0.0926

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.9 nM	In vitro antimalarial activity against chloroquine sensitive P. falciparum (NF54).	ChEMBL.	9526569
IC50 (functional)	= 6.9 nM	In vitro antimalarial activity against chloroquine sensitive P. falciparum (NF54).	ChEMBL.	9526569

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	9526569

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 306837