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

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