TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 651.463 | Formula: C27H28NNa2O13P
H donors: 7 H acceptors: 10 LogP: 0.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@H]([C@@H](C1)NP(=O)([O-])[O-])O)C[C@](C2)(O)C(=O)C.[Na+].[Na+]
InChi: 1S/C27H30NO13P.2Na/c1-10-22(30)14(28-42(36,37)38)7-17(40-10)41-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(39-3)18(12)25(21)33;;/h4-6,10,14,16-17,22,30,32,34-35H,7-9H2,1-3H3,(H3,28,36,37,38);;/q;2*+1/p-2/t10-,14+,16-,17-,22+,27-;;/m0../s1
InChiKey: PDZAQOKMTNZZNJ-GGTKAHFYSA-L

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
Leishmania major	hypothetical protein, conserved	0.0184	0.183	0.3033
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.048	0.5439	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0062	0.0062
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Loa Loa (eye worm)	hypothetical protein	0.0855	1	1
Onchocerca volvulus		0.0055	0.0258	0.0258
Schistosoma mansoni	jumonji domain containing protein	0.0083	0.0601	0.0542
Toxoplasma gondii	flavodoxin domain-containing protein	0.0238	0.2494	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0184	0.183	0.3033
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.048	0.5439	1
Echinococcus granulosus	cytochrome b5 reductase 4	0.0055	0.0258	0.0197
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0393	0.0393
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0156	0.1489	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0319	0.3474	1
Brugia malayi	FAD binding domain containing protein	0.048	0.5439	0.5411
Onchocerca volvulus	Galectin homolog	0.0855	1	1
Schistosoma mansoni	chromobox protein	0.0076	0.0519	0.0459
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0151	0.0074
Brugia malayi	chromobox protein homolog 3	0.0043	0.0112	0.005
Leishmania major	cytochrome P450 reductase, putative	0.0426	0.4775	0.8717
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0319	0.3474	1
Echinococcus granulosus	methionine synthase reductase	0.0297	0.3203	0.3161
Giardia lamblia	Fructose-bisphosphate aldolase	0.0319	0.3474	0.7121
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0055	0.0258	0.0197
Chlamydia trachomatis	sulfite reductase	0.0297	0.3203	1
Leishmania major	p450 reductase, putative	0.048	0.5439	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0184	0.183	0.3033
Brugia malayi	galectin	0.0855	1	1
Brugia malayi	Heterochromatin protein 1	0.0076	0.0519	0.0459
Plasmodium falciparum	nitric oxide synthase, putative	0.048	0.5439	1
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0855	1	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0855	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0297	0.3203	0.3203
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0184	0.183	0.3033
Plasmodium vivax	hypothetical protein, conserved	0.0184	0.183	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0184	0.183	0.3224
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0855	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.048	0.5439	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0184	0.183	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0257	0.0257
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0184	0.183	0.3224
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.048	0.5439	1
Loa Loa (eye worm)	flavodoxin family protein	0.0184	0.183	0.183
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0151	0.0151
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0184	0.183	0.3224
Schistosoma mansoni	cytochrome P450 reductase	0.048	0.5439	0.5411
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.048	0.5439	1
Echinococcus granulosus	chromobox protein 1	0.0076	0.0519	0.0459
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0855	1	1
Treponema pallidum	flavodoxin	0.0184	0.183	0.4886
Brugia malayi	diaphorase	0.0055	0.0258	0.0197
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0519	0.0459
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.048	0.5439	0.5411
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Schistosoma mansoni	diflavin oxidoreductase	0.0238	0.2494	0.2447
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0242	0.2539	0.2492
Brugia malayi	Galactoside-binding lectin family protein	0.0855	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Toxoplasma gondii	flavodoxin domain-containing protein	0.0238	0.2494	1
Brugia malayi	flavodoxin family protein	0.0184	0.183	0.1779
Loa Loa (eye worm)	galectin	0.0855	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0426	0.4775	0.8753
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0055	0.0258	0.0197
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.048	0.5439	0.5411
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0184	0.183	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0184	0.183	0.3224
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Brugia malayi	Galactoside-binding lectin family protein	0.0855	1	1
Schistosoma mansoni	cytochrome B5	0.0055	0.0258	0.0197
Plasmodium vivax	flavodoxin domain containing protein	0.0426	0.4775	0.8717
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0151	0.0074
Onchocerca volvulus	Galectin homolog	0.0855	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.048	0.5439	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.048	0.5439	0.5411
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.048	0.5439	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.048	0.5439	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.048	0.5439	0.5439
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0519	0.0763
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0055	0.0258	0.0197
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0184	0.183	0.3033
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0855	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0112	0.0112
Echinococcus multilocularis	methionine synthase reductase	0.0297	0.3203	0.3161
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0104	0.0861	0.0804
Loa Loa (eye worm)	galectin	0.0855	1	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.048	0.5439	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0319	0.3474	1
Trichomonas vaginalis	sulfite reductase, putative	0.048	0.5439	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0156	0.1489	0.2376
Loa Loa (eye worm)	hypothetical protein	0.048	0.5439	0.5439
Echinococcus granulosus	cytochrome b5 reductase 4	0.0055	0.0258	0.0197
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.048	0.5439	0.5411
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0055	0.0258	0.0197
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0519	0.0763
Brugia malayi	FAD binding domain containing protein	0.0297	0.3203	0.3161
Echinococcus granulosus	jumonji domain containing protein	0.0044	0.0132	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0855	1	1
Schistosoma mansoni	chromobox protein	0.0076	0.0519	0.0459
Brugia malayi	galectin	0.0855	1	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0076	0.0519	0.0519
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Brugia malayi	jmjC domain containing protein	0.0104	0.0861	0.0804
Loa Loa (eye worm)	hypothetical protein	0.0855	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0044	0.0132	0.0071
Echinococcus granulosus	chromobox protein 1	0.0076	0.0519	0.0459
Brugia malayi	Galactoside-binding lectin family protein	0.0855	1	1
Schistosoma mansoni	galectin	0.0855	1	1
Giardia lamblia	Hypothetical protein	0.0426	0.4775	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.048	0.5439	1
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0055	0.0258	0.0197
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0104	0.0861	0.0804
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0156	0.1489	0.5
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0297	0.3203	0.3161
Loa Loa (eye worm)	diaphorase	0.0055	0.0258	0.0258
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0319	0.3474	0.6312
Giardia lamblia	Nitric oxide synthase, inducible	0.0426	0.4775	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0112	0.0112
Trypanosoma cruzi	p450 reductase, putative	0.048	0.5439	1
Brugia malayi	flavodoxin family protein	0.048	0.5439	0.5411
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0519	0.0459
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0055	0.0258	0.0258

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2 uM	Antiproliferative activity of compound was tested against bladder carcinoma (T-24) human tumor cells	ChEMBL.	No reference
IC50 (functional)	= 10 uM	Antiproliferative activity of compound was tested against colon carcinoma (WiDr) human tumor cells	ChEMBL.	No reference
IC50 (functional)	= 17 uM	Antiproliferative activity of compound was tested against rhabdomyosarcoma (A-204) human tumor cells	ChEMBL.	No reference
IC50 (functional)	= 370 uM	Antiproliferative activity of compound was tested against mammary carcinoma (MCF-7) human tumor cells	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL3350774

Bibliographic References

No literature references available for this target.

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Detailed information for compound 987133