TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 663.581 | Formula: C30H26NNaO13S
H donors: 2 H acceptors: 6 LogP: 3.29 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(cc1OS(=O)(=O)[O-])oc(=O)c1c2c(c2ccc(c(c2)O)OC)c2n1C(O)Cc1c2cc(OC)c(c1OC)OC.[Na+]
InChi: 1S/C30H27NO13S.Na/c1-38-18-7-6-13(8-17(18)32)24-25-16-10-20(39-2)21(44-45(35,36)37)12-19(16)43-30(34)27(25)31-23(33)11-15-14(26(24)31)9-22(40-3)29(42-5)28(15)41-4;/h6-10,12,23,32-33H,11H2,1-5H3,(H,35,36,37);/q;+1/p-1
InChiKey: VRNXXVRIQOAXDI-UHFFFAOYSA-M

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
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0014	0.0431	0.0402
Brugia malayi	Death domain containing protein	0.0014	0.0431	0.0376
Entamoeba histolytica	thioredoxin reductase, putative	0.0006	0.0057	0.1895
Brugia malayi	intermediate filament protein	0.0027	0.0979	0.0928
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0009	0.0188	0.0132
Leishmania major	trypanothione reductase	0.0062	0.2551	0.2683
Trypanosoma cruzi	cytochrome P450, putative	0.0012	0.034	0.0305
Plasmodium vivax	glutathione reductase, putative	0.0062	0.2551	0.2683
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0014	0.0436	0.0466
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.023	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0014	0.0431	0.0376
Trypanosoma cruzi	trypanothione reductase, putative	0.0062	0.2551	0.2683
Echinococcus granulosus	intermediate filament protein	0.0027	0.0979	0.0992
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0436	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0958	0.0906
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0434	0.0379
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.034	0.0285
Trypanosoma brucei	cytochrome P450, putative	0.0012	0.034	0.0305
Echinococcus granulosus	netrin receptor unc 5	0.0014	0.0431	0.0402
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0014	0.0431	0.0402
Toxoplasma gondii	NADH dehydrogenase (NDH2-II)	0.0006	0.0057	0.0061
Schistosoma mansoni	lamin	0.0027	0.0979	0.1047
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0021	0.0756	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Toxoplasma gondii	non-proton pumping type-II NADH dehydrogenase I	0.0006	0.0057	0.0061
Schistosoma mansoni	blooms syndrome DNA helicase	0.0017	0.0539	0.0576
Trypanosoma brucei	trypanothione reductase	0.0062	0.2551	0.2683
Loa Loa (eye worm)	hypothetical protein	0.0012	0.035	0.0295
Brugia malayi	Cytochrome P450 family protein	0.0012	0.034	0.0285
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0012	0.034	0.4051
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.0756	0.0752
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0021	0.0756	1
Onchocerca volvulus	Netrin receptor homolog	0.0014	0.0431	0.0402
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0009	0.0188	0.0141
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0014	0.0426	0.0455
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0006	0.0057	0.1895
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0021	0.0756	0.0752
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0371	0.0338
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0021	0.0756	0.2803
Trichomonas vaginalis	mercuric reductase, putative	0.0021	0.0756	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0021	0.0756	0.0752
Toxoplasma gondii	thioredoxin reductase	0.0062	0.2551	0.2727
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0371	0.0316
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0014	0.0433	0.0404
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0011	0.0301	0.0262
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0371	0.0338
Echinococcus multilocularis	glutamate cysteine ligase, catalytic subunit	0.0216	0.9355	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0188	0.0132
Echinococcus multilocularis	lamin dm0	0.0027	0.0979	0.0992
Schistosoma mansoni	hypothetical protein	0.0014	0.0431	0.046
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0979	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0979	0.0928
Loa Loa (eye worm)	glutathione reductase	0.0062	0.2551	0.2509
Brugia malayi	glutamate--cysteine ligase	0.0216	0.9355	0.9352
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0434	0.0379
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.0756	0.0752
Plasmodium falciparum	thioredoxin reductase	0.0021	0.0756	0.0752
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0021	0.0756	0.0808
Echinococcus multilocularis	netrin receptor unc 5	0.0014	0.0431	0.0402
Schistosoma mansoni	sulfide quinone reductase	0.0006	0.0057	0.0061
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0188	0.0201
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0006	0.0057	0.1895
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0216	0.9355	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.035	0.0295
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0006	0.0057	0.1895
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0756	0.0752
Echinococcus granulosus	lamin	0.0027	0.0979	0.0992
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0006	0.0057	0.1895
Schistosoma mansoni	glutamate synthase	0.0006	0.0057	0.0061
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0006	0.0057	0.0061
Treponema pallidum	oxidoreductase	0.0006	0.0057	0.0754
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.3013	0.3179
Toxoplasma gondii	glutamate-cysteine ligase, catalytic subunit domain-containing protein	0.0216	0.9355	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0009	0.0188	0.0141
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.034	0.0285
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0021	0.0756	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0021	0.0756	0.0752
Trypanosoma brucei	gamma-glutamylcysteine synthetase	0.0216	0.9355	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0021	0.0756	0.0752
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0734	0.0728
Brugia malayi	Thioredoxin reductase	0.0062	0.2551	0.2509
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0188	0.0201
Plasmodium falciparum	thioredoxin reductase	0.0062	0.2551	0.2683
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0021	0.0756	0.0752
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0014	0.0431	0.0376
Schistosoma mansoni	DNA helicase recq1	0.0009	0.0188	0.0201
Plasmodium vivax	gamma-glutamylcysteine synthetase, putative	0.0216	0.9355	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0062	0.2551	0.2683
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0186	0.013
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0009	0.0188	0.0141
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0979	0.0928
Echinococcus multilocularis	Ankyrin	0.0014	0.0436	0.0408
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0021	0.0756	0.0752
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0756	1
Treponema pallidum	thioredoxin reductase (trxB)	0.0006	0.0057	0.0754
Schistosoma mansoni	ankyrin 23/unc44	0.0014	0.0431	0.0461
Schistosoma mansoni	hypothetical protein	0.0006	0.0057	0.0061
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0734	0.9683
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0006	0.0057	0.1895
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Toxoplasma gondii	selenide, water dikinase	0.0006	0.0057	0.0061
Brugia malayi	Uncoordinated protein 44	0.0014	0.0431	0.0376
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0016	0.0504	0.0449
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0011	0.0301	0.0262
Leishmania major	cytochrome p450-like protein	0.0012	0.034	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0546	0.0492
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0021	0.0756	0.2803
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0009	0.0188	0.0141
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0016	0.0504	0.0449
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0756	0.0752
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0021	0.0756	0.0752
Schistosoma mansoni	glutamate synthase	0.0006	0.0057	0.0061
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0734	0.0681
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.034	0.0285
Echinococcus granulosus	death domain containing protein	0.0014	0.0431	0.0402
Echinococcus multilocularis	musashi	0.0027	0.0979	0.0992
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0021	0.0756	0.2803
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0021	0.0756	0.0703
Echinococcus multilocularis	lamin	0.0027	0.0979	0.0992
Echinococcus granulosus	glutamate cysteine ligase catalytic subunit	0.0216	0.9355	1
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0979	0.1047
Loa Loa (eye worm)	glutamate-cysteine ligase	0.0216	0.9355	0.9352
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0021	0.0756	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0021	0.0756	0.0752
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0021	0.0756	0.0752
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0021	0.0756	0.0752
Onchocerca volvulus		0.0027	0.0979	0.0992
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Trichomonas vaginalis	glutathione reductase, putative	0.0021	0.0756	1
Onchocerca volvulus		0.0027	0.0979	0.0992
Schistosoma mansoni	disulfide oxidoreductase	0.0006	0.0057	0.0061
Entamoeba histolytica	recQ family helicase, putative	0.0011	0.0301	1
Leishmania major	gamma-glutamylcysteine synthetase, putative	0.0216	0.9355	1
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0734	0.0728
Loa Loa (eye worm)	thioredoxin reductase	0.0062	0.2551	0.2509
Echinococcus granulosus	Ankyrin	0.0014	0.0436	0.0408
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0188	0.0132
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0188	0.0132
Toxoplasma gondii	NADPH-glutathione reductase	0.0021	0.0756	0.0808
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0021	0.0756	0.0752
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0009	0.0188	0.0141
Schistosoma mansoni	lamin	0.0027	0.0979	0.1047
Brugia malayi	Protein kinase domain containing protein	0.0014	0.0431	0.0376
Schistosoma mansoni	glutamate synthase	0.0006	0.0057	0.0061
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0062	0.2551	1
Plasmodium falciparum	glutathione reductase	0.0062	0.2551	0.2683
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0021	0.0756	0.0808
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0979	0.0928
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0006	0.0057	0.0061
Giardia lamblia	Glutamate-cysteine ligase	0.0216	0.9355	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0756	0.0752
Schistosoma mansoni	netrin receptor unc5	0.0014	0.0431	0.046
Mycobacterium tuberculosis	Probable oxidoreductase	0.0021	0.0756	0.2803
Plasmodium vivax	thioredoxin reductase, putative	0.0062	0.2551	0.2683
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0431	0.0376
Brugia malayi	Cytochrome P450 family protein	0.0012	0.034	0.0285
Plasmodium falciparum	gamma-glutamylcysteine synthetase	0.0216	0.9355	1
Schistosoma mansoni	DNA helicase recq5	0.0009	0.0188	0.0201
Schistosoma mansoni	glutamate-cysteine ligase	0.0216	0.9355	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0734	0.9683
Giardia lamblia	Sgs1 DNA helicase, putative	0.0009	0.0188	0.0141
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0756	1
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0734	0.0681
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0006	0.0057	0.0061
Plasmodium falciparum	glutathione reductase	0.0021	0.0756	0.0752
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0216	0.9355	1
Brugia malayi	glutathione reductase	0.0062	0.2551	0.2509
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0062	0.2551	0.2683
Schistosoma mansoni	sulfide quinone reductase	0.0006	0.0057	0.0061
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0021	0.0756	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0021	0.0756	0.0752
Treponema pallidum	NADH oxidase	0.0021	0.0756	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0011	0.0301	0.349
Echinococcus granulosus	lamin dm0	0.0027	0.0979	0.0992
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0011	0.0301	0.0262
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.3013	0.3179
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0018	0.0621	0.0607
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0006	0.0057	0.1895
Trypanosoma cruzi	cytochrome P450, putative	0.0012	0.034	0.0305

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0 uM	The compound was tested in vitro for inhibition of PIC(preintegrated complexes) from HIV-1 infected cells; Not Determined	ChEMBL.	10354398
IC50 (functional)	= 20 uM	The compound was tested in vitro for inhibition of HIV-1 replication	ChEMBL.	10354398
IC50 (functional)	= 20 uM	The compound was tested in vitro for inhibition of HIV-1 replication	ChEMBL.	10354398
IC50 (binding)	= 51 uM	Inhibitory activity agaginst integrase as yield of terminal cleavage products	ChEMBL.	10354398
IC50 (binding)	= 51 uM	Inhibitory activity agaginst integrase as yield of terminal cleavage products	ChEMBL.	10354398
IC50 (binding)	= 73 uM	Inhibitory activity agaginst integrase as yield of terminal cleavage products	ChEMBL.	10354398
IC50 (binding)	= 73 uM	Inhibitory activity agaginst integrase as yield of terminal cleavage products	ChEMBL.	10354398
Inhibition (functional)	0 %	The relaxation activity of MCV topoisomerase was assayed at 500 electrophoresis; No Inhibition	ChEMBL.	10354398
LD50 (ADMET)	= 130 uM	The compound was tested for toxicity using MTT cytotoxicity assay in Hela cell culture, activity expressed as LD50 value.	ChEMBL.	10354398
LD50 (ADMET)	= 130 uM	The compound was tested for toxicity using MTT cytotoxicity assay in Hela cell culture, activity expressed as LD50 value.	ChEMBL.	10354398

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: CHEMBL297923
PubChem: 21774586

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 81686