TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 650.59 | Formula: C20H14N2O15S4
H donors: 7 H acceptors: 15 LogP: 0.67 Rotable bonds: 6
Rule of 5 violations (Lipinski): 4
SMILES: Oc1cc(cc2c1c(/N=N/c1c(O)c3c(O)cc(cc3cc1S(=O)(=O)O)S(=O)(=O)O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
InChi: 1S/C20H14N2O15S4/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b22-21+
InChiKey: HUCRMWBRQRSUCH-QURGRASLSA-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
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0125	0.079	0.1971
Loa Loa (eye worm)	hypothetical protein	0.0338	0.2532	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0037	0.0067	0.0853
Onchocerca volvulus	Putative sulfate transporter	0.0209	0.1481	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0196	0.1372	0.6658
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0293	0.3714
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0037	0.0067	0.0266
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0125	0.079	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0293	0.3381
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0494	0.3815	0.3344
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0037	0.0067	0.0327
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0072	0.0906
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0265	0.1939	0.031
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0518	0.4007	1
Entamoeba histolytica	carbonic anhydrase, putative	0.0518	0.4007	1
Trichomonas vaginalis	conserved hypothetical protein	0.1249	1	1
Echinococcus granulosus	nAChR subunit	0.0037	0.0067	0.0853
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0125	0.079	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0293	0.3714
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0997	0.7932	1
Echinococcus granulosus	jun protein	0.0082	0.0437	0.5529
Brugia malayi	excitatory GABA receptor EXP-1A	0.0037	0.0067	0.0327
Trypanosoma brucei	carbonic anhydrase-like protein	0.0125	0.079	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0037	0.0067	0.0853
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0082	0.0437	0.5529
Mycobacterium ulcerans	carbonic anhydrase	0.0518	0.4007	0.3983
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0293	0.1423
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0037	0.0067	0.0327
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0037	0.0067	0.0266
Schistosoma mansoni	jun-related protein	0.0066	0.0311	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0037	0.0067	0.0168
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0037	0.0067	0.0266
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0125	0.079	0.3119
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0037	0.0067	0.0168
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0037	0.0067	0.0853
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Brugia malayi	bZIP transcription factor family protein	0.0082	0.0437	0.2119
Echinococcus granulosus	glycine receptor subunit beta	0.0037	0.0067	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0037	0.0067	0.0853
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0037	0.0067	0.0266
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0037	0.0067	0.0853
Loa Loa (eye worm)	ACC-1 protein	0.0037	0.0067	0.0266
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0037	0.0067	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Schistosoma mansoni	carbonic anhydrase	0.0518	0.4007	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0037	0.0067	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Trichomonas vaginalis	conserved hypothetical protein	0.1249	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0037	0.0067	0.0853
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0125	0.079	0.1971
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1234	0.4872
Schistosoma mansoni	hypothetical protein	0.0066	0.0311	0.0777
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0033	0.004	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0418	0.1652
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0037	0.0067	0.0266
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0293	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0196	0.1372	0.5419
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0293	0.0732
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0125	0.079	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0037	0.0067	0.0327
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0037	0.0067	0.0853
Brugia malayi	Cation transporter family protein	0.0037	0.0067	0.0327
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.0359	0.4541
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Plasmodium vivax	sulfate transporter, putative	0.0033	0.004	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Echinococcus multilocularis	carbonic anhydrase II	0.0125	0.079	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0037	0.0067	0.0853
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0037	0.0067	0.0853
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0293	0.3381
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Leishmania major	carbonic anhydrase family protein, putative	0.0518	0.4007	1
Onchocerca volvulus		0.0209	0.1481	1
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0293	0.3381
Brugia malayi	hypothetical protein	0.0064	0.0293	0.1421
Brugia malayi	Cation transporter family protein	0.0037	0.0067	0.0327
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0037	0.0067	0.0853
Schistosoma mansoni	glutaminase	0.028	0.2061	0.5143
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0125	0.079	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0037	0.0067	0.0327
Echinococcus multilocularis	nAChR subunit	0.0037	0.0067	0.0853
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0037	0.0067	0.0853
Echinococcus granulosus	glycine receptor subunit beta	0.0037	0.0067	0.0853
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0037	0.0067	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0037	0.0067	0.0853
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0037	0.0067	0.0266
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0037	0.0067	0.0327
Echinococcus multilocularis	jun protein	0.0082	0.0437	0.5529
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0072	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0037	0.0067	0.0327
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0033	0.004	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Brugia malayi	glutaminase DH11.1	0.028	0.2061	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0037	0.0067	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Brugia malayi	Cation transporter family protein	0.0037	0.0067	0.0327
Echinococcus granulosus	carbonic anhydrase II	0.0125	0.079	1
Loa Loa (eye worm)	LGC-31 protein	0.0037	0.0067	0.0266
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0037	0.0067	0.0168
Loa Loa (eye worm)	glutaminase 2	0.028	0.2061	0.8139
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Loa Loa (eye worm)	carbonic anhydrase 3	0.0125	0.079	0.3119
Loa Loa (eye worm)	glutaminase	0.028	0.2061	0.8139
Loa Loa (eye worm)	ACC-1 protein	0.0037	0.0067	0.0266
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.0359	0.4541
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0037	0.0067	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0067	0.0266
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0037	0.0067	0.0327
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0037	0.0067	0.0853
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0037	0.0067	0.0327
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0082	0.0437	0.5529
Chlamydia trachomatis	sulfate transporter	0.0033	0.004	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0037	0.0067	0.0853
Leishmania major	carbonic anhydrase-like protein	0.0125	0.079	0.1337
Onchocerca volvulus		0.0064	0.0293	0.1595
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0037	0.0067	0.0853
Schistosoma mansoni	nAChR subunit	0.0037	0.0067	0.0168
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0037	0.0067	0.0853
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0037	0.0067	0.0168
Mycobacterium ulcerans	glutaminase	0.028	0.2061	0.2029
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0037	0.0067	0.0327

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 68.2 uM	Inhibition of human GST-tagged PRMT1-mediated arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-AdoMet by scintillation counting	ChEMBL.	20666457
IC50 (binding)	= 72.1 uM	Inhibition of His6x-tagged PRMT1-mediated protein arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-SAM by scintillation counting	ChEMBL.	20666457
IC50 (binding)	= 463.1 uM	Inhibition of His6x-tagged PRMT1-mediated protein arginine methylation expressed in Escherichia coli BL21 (DE3) using GAR R4 peptide and [14C]-AdoMet by scintillation counting	ChEMBL.	20666457
Inhibition (binding)	= 85 %	Inhibition of human autotaxin expressed in MDA-MB-435 cells assessed as fluorescent lysophosphatidyl choline analog hydrolysis at 10 uM	ChEMBL.	18036821
Inhibition (binding)	= 85 %	Inhibition of human autotaxin expressed in MDA-MB-435 cells assessed as fluorescent lysophosphatidyl choline analog hydrolysis at 10 uM	ChEMBL.	18036821

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: CHEMBL409290

Bibliographic References

2 literature references were 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 514602