TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.185 | Formula: C19H10Cl2O6
H donors: 2 H acceptors: 4 LogP: 3.82 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1c(Cc2c(=O)oc3c(c2O)cc(cc3)Cl)c(=O)oc2c1cc(Cl)cc2
InChi: 1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2
InChiKey: PLTAUBVYMSAINB-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	NAD(P)H dehydrogenase, quinone 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_138113	All targets in OG5_138113
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_138113	All targets in OG5_138113

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
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0009	0.0122	0.0875
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Schistosoma mansoni	cpg binding protein	0.0031	0.0716	0.084
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0122	0.0107
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0084	0.0063
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.105	0.1203
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Loa Loa (eye worm)	importin-beta domain-containing protein	0.0006	0.0042	0.0013
Echinococcus granulosus	transportin 1	0.0006	0.0042	0.0013
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0532	0.0532
Brugia malayi	Importin beta-1 subunit	0.003	0.0696	0.1296
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.003	0.0696	0.0786
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0148	0.3836	0.4508
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1548	0.1818
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0696	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Plasmodium falciparum	importin beta, putative	0.003	0.0696	0.7183
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0143	0.3725	0.4359
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0009	0.0122	0.0137
Brugia malayi	RNA, U transporter 1	0.0086	0.2185	0.4192
Schistosoma mansoni	importin beta-1	0.003	0.0696	0.0817
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0131	0.0119
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0378	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0009	0.0122	0.0559
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0009	0.0122	0.0137
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0197	0.5169	1
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Leishmania major	acetyl-CoA synthetase, putative	0.0009	0.0122	0.0163
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Entamoeba histolytica	hypothetical protein	0.0024	0.0544	0.5507
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Leishmania major	4-coumarate:coa ligase-like protein	0.0009	0.0122	0.0163
Echinococcus granulosus	translational activator gcn1	0.0006	0.0042	0.0013
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Schistosoma mansoni	importin-beta 2	0.0006	0.0042	0.0048
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.105	0.707
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0671	0.1247
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0084	0.0063
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0122	0.0107
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Leishmania major	acetyl-CoA synthetase, putative	0.0009	0.0122	0.0163
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0031	0.0034
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0671	0.0756
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0009	0.0122	0.1133
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0544	0.0544
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0009	0.0122	0.0875
Loa Loa (eye worm)	acetyltransferase	0.0148	0.3836	0.449
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0084	0.0063
Brugia malayi	acetyltransferase, GNAT family protein	0.0148	0.3836	0.7405
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.105	0.105
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0191	0.5004	0.5868
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0544	0.0544
Brugia malayi	kap beta 3 protein	0.0006	0.0042	0.0022
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0544	0.0865
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0696	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0716	0.0809
Schistosoma mansoni	hypothetical protein	0.0322	0.8506	1
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0696	0.0786
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0322	0.8506	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Schistosoma mansoni	cpg binding protein	0.0031	0.0716	0.084
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.1467	1
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0953	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0009	0.0122	0.0875
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0024	0.0532	0.5377
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0009	0.0122	0.0137
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0009	0.0122	0.0137
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0024	0.0532	0.5377
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0066	0.0066
Echinococcus granulosus	snurportin 1	0.0322	0.8506	1
Brugia malayi	AMP-binding enzyme family protein	0.0197	0.5169	1
Echinococcus multilocularis	snurportin 1	0.0322	0.8506	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0189	0.4937	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Schistosoma mansoni	FFA transport protein	0.0191	0.5004	0.5882
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0122	0.0107
Brugia malayi	AMP-binding enzyme family protein	0.0009	0.0122	0.0177
Leishmania major	4-coumarate:coa ligase-like protein	0.0009	0.0122	0.0163
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0532	0.0532
Leishmania major	fatty acid transporter protein-like protein	0.0189	0.4937	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.105	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0122	0.0107
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0953	1
Entamoeba histolytica	hypothetical protein	0.0024	0.0532	0.5377
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0191	0.5004	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Echinococcus multilocularis	translational activator gcn1	0.0006	0.0042	0.0013
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0084	0.0097
Trichomonas vaginalis	hypothetical protein	0.0006	0.0042	0.0042
Loa Loa (eye worm)	oxidoreductase	0.0009	0.0122	0.0107
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0009	0.0122	0.0875
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0009	0.0122	0.0137
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0009	0.0122	0.0163
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0128	0.019
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0191	0.5004	0.5868
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Plasmodium vivax	transportin, putative	0.0006	0.0042	0.0371
Schistosoma mansoni	zinc finger protein	0.0005	0.0031	0.0034
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0009	0.0122	0.0107
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.105	0.105
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Schistosoma mansoni	acetyl-CoA synthetase	0.0009	0.0122	0.0141
Plasmodium vivax	importin-beta 2, putative	0.003	0.0696	0.6624
Trichomonas vaginalis	antibiotic synthetase, putative	0.0009	0.0122	0.0122
Trichomonas vaginalis	antibiotic synthetase, putative	0.0009	0.0122	0.0122
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0009	0.0122	0.0107
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0544	0.1025
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0131	0.0119
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Echinococcus granulosus	importin subunit beta 1	0.003	0.0696	0.0786
Trichomonas vaginalis	helicase, putative	0.0007	0.0066	0.0066
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0191	0.5004	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0009	0.0122	0.0163
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0066	0.0066
Loa Loa (eye worm)	kap beta 3 protein	0.0006	0.0042	0.0013
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0066	0.0066
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0197	0.5169	0.6063
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0148	0.3836	0.449
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0544	0.0544
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0031	0.0034
Onchocerca volvulus		0.0029	0.0671	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0009	0.0122	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0122	0.0107
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0953	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0009	0.0122	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0009	0.0122	0.1218
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0696	0.4591
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Echinococcus multilocularis	importin 5	0.0006	0.0042	0.0013
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0084	0.0063
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Echinococcus granulosus	cpg binding protein	0.0031	0.0716	0.0809
Entamoeba histolytica	acyl-coA synthetase, putative	0.0009	0.0122	0.0875
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0532	0.0532
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0024	0.0532	0.0532
Echinococcus granulosus	importin 5	0.0006	0.0042	0.0013
Toxoplasma gondii	propionate-CoA ligase	0.0009	0.0122	0.0559
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0009	0.0122	0.0177
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0009	0.0122	0.1218
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0009	0.0122	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0532	0.0532
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0066	0.0066
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.105	0.707
Echinococcus multilocularis	transportin 1	0.0006	0.0042	0.0013
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0131	0.0119
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0009	0.0122	0.0107
Schistosoma mansoni	cpg binding protein	0.0029	0.0671	0.0788
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0009	0.0122	0.0177
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0189	0.4937	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9 nM	Inhibition of human recombinant NQO1	ChEMBL.	19877692
IC50 (binding)	= 6250 nM	Inhibition of human recombinant NQO1 in presence of BSA	ChEMBL.	19877692

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: CHEMBL572166

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 1067455