TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 591.548 | Formula: C30H30N3O8P
H donors: 2 H acceptors: 4 LogP: 3.72 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C(NP(=O)(Oc1ccccc1)OCC1C=CC(O1)n1cc(C)c(=O)[nH]c1=O)C)OCc1cccc2c1cccc2
InChi: 1S/C30H30N3O8P/c1-20-17-33(30(36)31-28(20)34)27-16-15-25(40-27)19-39-42(37,41-24-12-4-3-5-13-24)32-21(2)29(35)38-18-23-11-8-10-22-9-6-7-14-26(22)23/h3-17,21,25,27H,18-19H2,1-2H3,(H,32,37)(H,31,34,36)
InChiKey: WJYVAUGSXQSMCW-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
Loa Loa (eye worm)	heat shock protein 75	0.0013	0.0164	0.0164
Trypanosoma cruzi	heat shock protein 90, putative	0.0019	0.0327	0.2535
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0369	1	1
Schistosoma mansoni	ferritin	0.0008	0.0026	0.0026
Echinococcus multilocularis	heat shock protein 90	0.0026	0.0514	0.6355
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Echinococcus granulosus	heat shock protein 90	0.0033	0.0698	0.8637
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0702	1
Entamoeba histolytica	heat shock protein 90, putative	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0808	1
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Onchocerca volvulus		0.0234	0.6271	0.6271
Echinococcus multilocularis	heat shock protein 90	0.0033	0.0698	0.8637
Schistosoma mansoni	tyrosinase precursor	0.0369	1	1
Schistosoma mansoni	heat shock protein	0.0033	0.0698	0.0698
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Schistosoma mansoni	endoplasmin	0.0033	0.0698	0.0698
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0808	1
Brugia malayi	Pre-SET motif family protein	0.0206	0.5485	0.5485
Schistosoma mansoni	apoferritin-2	0.0008	0.0026	0.0026
Echinococcus granulosus	endoplasmin	0.0026	0.0514	0.6355
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0026	0.0514	0.6355
Loa Loa (eye worm)	inositol-1	0.0037	0.0808	0.0808
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0609	0.0609
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trypanosoma cruzi	heat shock protein 90, putative	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0514	0.0781
Schistosoma mansoni	heat shock protein	0.0013	0.0164	0.0164
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0609	0.7536
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0026	0.0514	0.7217
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0808	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0369	1	1
Loa Loa (eye worm)	hypothetical protein	0.0369	1	1
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Loa Loa (eye worm)	tyrosinase 1	0.0369	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0026	0.0514	0.6235
Treponema pallidum	heat shock protein 90	0.0026	0.0514	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0013	0.0164	0.2025
Plasmodium vivax	SET domain protein, putative	0.0029	0.0609	0.0577
Schistosoma mansoni	tyrosinase precursor	0.0369	1	1
Onchocerca volvulus		0.0369	1	1
Onchocerca volvulus		0.0369	1	1
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0808	0.0808
Trypanosoma brucei	heat shock protein 90, putative	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0609	0.0609
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Entamoeba histolytica	heat shock protein 90, putative	0.0033	0.0698	0.829
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0808	0.0808
Trypanosoma brucei	heat shock protein 90, putative	0.0033	0.0698	0.829
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0369	1	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0808	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0808	1
Plasmodium vivax	endoplasmin, putative	0.0033	0.0698	0.0693
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.5485	0.5485
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0698	0.829
Brugia malayi	Hsp90 protein	0.0013	0.0164	0.0164
Schistosoma mansoni	apoferritin-2	0.0008	0.0026	0.0026
Loa Loa (eye worm)	ShTK domain-containing protein	0.0369	1	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0808	0.1253
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.6271	1
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0702	1
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0808	1
Toxoplasma gondii	heat shock protein HSP90	0.0033	0.0698	0.829
Trypanosoma cruzi	heat shock protein 90, putative	0.0026	0.0514	0.543
Trichomonas vaginalis	endoplasmin, putative	0.002	0.0348	0.0516
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0514	0.0781
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Brugia malayi	Common central domain of tyrosinase family protein	0.0369	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0013	0.0164	0.2025
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Onchocerca volvulus		0.0029	0.0609	0.0609
Echinococcus granulosus	heat shock protein 90	0.0026	0.0514	0.6355
Onchocerca volvulus		0.0369	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0013	0.0164	0.0164
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0609	0.7536
Trypanosoma cruzi	heat shock protein 85, putative	0.0026	0.0514	0.543
Trichomonas vaginalis	heat shock protein, putative	0.002	0.0348	0.0516
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0808	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0026	0.0514	0.543
Echinococcus granulosus	expressed protein	0.0008	0.0026	0.0319
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0698	0.1076
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trypanosoma cruzi	Heat shock protein 83, putative	0.0033	0.0698	0.829
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0808	1
Echinococcus multilocularis	endoplasmin	0.0026	0.0514	0.6355
Echinococcus multilocularis	expressed protein	0.0008	0.0026	0.0319
Trypanosoma cruzi	heat shock protein 85, putative	0.0033	0.0698	0.829
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0033	0.0698	1
Mycobacterium ulcerans	heat shock protein 90	0.0026	0.0514	0.6235
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0808	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0609	0.7536
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0369	1	1
Brugia malayi	Inositol-1	0.0037	0.0808	0.0808
Plasmodium falciparum	endoplasmin, putative	0.002	0.0348	0.345
Brugia malayi	Pre-SET motif family protein	0.0029	0.0609	0.0609
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Plasmodium vivax	heat shock protein 86, putative	0.0033	0.0698	0.0693
Onchocerca volvulus		0.0369	1	1
Plasmodium falciparum	heat shock protein 90	0.0033	0.0698	1
Echinococcus granulosus	heat shock protein	0.0033	0.0698	0.8637
Echinococcus multilocularis	ferritin	0.0008	0.0026	0.0319
Loa Loa (eye worm)	heat shock protein 90	0.0033	0.0698	0.0698
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trichomonas vaginalis	heat shock protein, putative	0.0026	0.0514	0.0781
Trypanosoma brucei	heat shock protein, putative	0.0033	0.0698	0.829
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0369	1	1
Schistosoma mansoni	ferritin	0.0008	0.0026	0.0026
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0026	0.0514	0.7217
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0808	0.1253
Toxoplasma gondii	heat shock protein 90, putative	0.0033	0.0698	0.829
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0808	1
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Schistosoma mansoni	ferritin	0.0008	0.0026	0.0026
Trichomonas vaginalis	heat shock protein, putative	0.0013	0.0164	0.0221
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Schistosoma mansoni	ferritin light chain	0.0008	0.0026	0.0026
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0609	0.0609
Brugia malayi	heat shock protein 90	0.0033	0.0698	0.0698
Schistosoma mansoni	heat shock protein	0.0033	0.0698	0.0698
Schistosoma mansoni	ferritin	0.0008	0.0026	0.0026
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0609	0.691
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Trypanosoma brucei	Heat shock protein 83, putative	0.0033	0.0698	0.829
Plasmodium vivax	multidrug resistance-associated protein 1, putative	0.0292	0.7879	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0609	0.0609
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0609	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0369	1	1
Echinococcus multilocularis	heat shock protein	0.0033	0.0698	0.8637
Schistosoma mansoni	ferritin light chain	0.0008	0.0026	0.0026
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0808	0.1253
Leishmania major	heat shock protein 83-1	0.0033	0.0698	0.829
Echinococcus granulosus	ferritin	0.0008	0.0026	0.0319
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0579	0.7164
Loa Loa (eye worm)	endoplasmin	0.0033	0.0698	0.0698
Brugia malayi	Endoplasmin precursor	0.0033	0.0698	0.0698
Schistosoma mansoni	endoplasmin	0.0033	0.0698	0.0698

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 21.6 uM	Cytotoxic concentration of the compound required to inhibit CEM cell proliferation by 50%	ChEMBL.	10999474
CC50 (functional)	= 21.6 uM	Cytotoxic concentration of the compound required to inhibit CEM cell proliferation by 50%	ChEMBL.	10999474
Log 1/EC50 (functional)	= 1.22 uM	Effective concentration of the compound required to inhibit 50% of HIV-2 induced giant cell formation in CEM cell cultures	ChEMBL.	10999474
Log 1/EC50 (functional)	= 1.22 uM	Effective concentration of the compound required to inhibit 50% of HIV-2 induced giant cell formation in CEM cell cultures	ChEMBL.	10999474
Log 1/EC50 (functional)	= 1.52 uM	Effective concentration of the compound required to inhibit 50% of HIV-1 induced giant cell formation in CEM cell cultures	ChEMBL.	10999474
Log 1/EC50 (functional)	= 1.52 uM	Effective concentration of the compound required to inhibit 50% of HIV-1 induced giant cell formation in CEM cell cultures	ChEMBL.	10999474

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 106818