TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.122 | Formula: C20H23BCl2N2O9
H donors: 4 H acceptors: 7 LogP: 2.26 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](B1OC(=O)CC(O1)(CC(=O)O)C(=O)O)NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)C
InChi: 1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
InChiKey: YTXSYWAKVMZICI-PVCZSOGJSA-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
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.5686	0.5686
Leishmania major	histone deacetylase, putative	0.0162	0.358	0.3429
Echinococcus multilocularis	histone deacetylase 6	0.0162	0.358	0.358
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0202	0.455	0.455
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0038	0.0647	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0263	0.5984	0.5984
Echinococcus granulosus	histone deacetylase 6	0.0162	0.358	0.358
Brugia malayi	initiation factor 2-associated protein.	0.0021	0.023	0.023
Toxoplasma gondii	histone deacetylase HDAC2	0.0431	1	1
Echinococcus multilocularis	xaa Pro dipeptidase	0.0021	0.023	0.023
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0021	0.023	0.023
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.114	0.114
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Trypanosoma brucei	histone deacetylase 2	0.0162	0.358	0.3429
Echinococcus granulosus	xaa Pro dipeptidase	0.0021	0.023	0.023
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.064	0.042
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0202	0.455	0.4421
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.364	0.5926
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0431	1	1
Echinococcus multilocularis	histone deacetylase	0.0162	0.358	0.358
Loa Loa (eye worm)	hypothetical protein	0.0243	0.5524	0.5524
Brugia malayi	hypothetical protein	0.0106	0.2259	0.2259
Echinococcus granulosus	xaa pro aminopeptidase	0.0021	0.023	0.023
Schistosoma mansoni	histone deacetylase 4 5	0.0162	0.358	0.358
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0021	0.023	0.023
Trypanosoma cruzi	histone deacetylase, putative	0.0162	0.358	0.3429
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0431	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0917	0.0917
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0263	0.5984	0.5984
Toxoplasma gondii	methionine aminopeptidase	0.0202	0.455	0.4421
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.1046	0.1046
Brugia malayi	Histone deacetylase 1	0.0431	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.385	0.3705
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0731	0.0731
Echinococcus multilocularis	xaa Pro dipeptidase	0.0021	0.023	0.023
Schistosoma mansoni	histone deacetylase	0.0431	1	1
Plasmodium falciparum	HP12 protein homolog, putative	0.0038	0.064	0.042
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0021	0.023	0.023
Echinococcus granulosus	histone deacetylase 8	0.0162	0.358	0.358
Giardia lamblia	Histone deacetylase	0.0431	1	1
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0164	0.3646	1
Plasmodium vivax	histone deacetylase 1, putative	0.0431	1	1
Echinococcus granulosus	histone deacetylase 7	0.0162	0.358	0.358
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Loa Loa (eye worm)	hypothetical protein	0.0021	0.023	0.023
Treponema pallidum	methionine aminopeptidase (map)	0.0164	0.3646	1
Loa Loa (eye worm)	histone deacetylase	0.0162	0.358	0.358
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.5686	0.5686
Onchocerca volvulus		0.0263	0.5984	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0164	0.3646	0.3646
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Leishmania major	histone deacetylase, putative	0.0431	1	1
Trypanosoma brucei	histone deacetylase 3	0.0162	0.358	0.3429
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.064	0.042
Schistosoma mansoni	histone deacetylase 4 5	0.0162	0.358	0.358
Loa Loa (eye worm)	histone deacetylase 7A	0.0162	0.358	0.358
Loa Loa (eye worm)	hypothetical protein	0.0431	1	1
Entamoeba histolytica	histone deacetylase, putative	0.0431	1	1
Plasmodium vivax	histone deacetylase, putative	0.0162	0.358	0.3429
Brugia malayi	metallopeptidase family M24 containing protein	0.0021	0.023	0.023
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0431	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0038	0.0647	0.0647
Schistosoma mansoni	histone deacetylase	0.0431	1	1
Plasmodium vivax	histone deacetylase 2, putative	0.0162	0.358	0.3429
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Toxoplasma gondii	histone deacetylase HDAC5	0.0162	0.358	0.3429
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0202	0.455	0.4421
Echinococcus granulosus	histone deacetylase 6	0.0162	0.358	0.358
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0731	0.0731
Schistosoma mansoni	peptidase	0.0021	0.023	0.023
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0021	0.023	0.023
Echinococcus multilocularis	xaa pro aminopeptidase	0.0021	0.023	0.023
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0202	0.455	0.4421
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0202	0.455	0.4421
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Onchocerca volvulus		0.0263	0.5984	1
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0202	0.455	0.4421
Echinococcus granulosus	FACT complex subunit SPT16	0.0021	0.023	0.023
Echinococcus granulosus	histone deacetylase 1	0.0431	1	1
Echinococcus granulosus	methionine aminopeptidase type I	0.0021	0.023	0.023
Echinococcus granulosus	xaa Pro dipeptidase	0.0021	0.023	0.023
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0587	0.0366
Loa Loa (eye worm)	histone deacetylase 1	0.0431	1	1
Leishmania major	hypothetical protein, conserved	0.0038	0.064	0.042
Echinococcus multilocularis	histone deacetylase 7	0.0162	0.358	0.358
Brugia malayi	follicle stimulating hormone receptor	0.0224	0.5072	0.5072
Echinococcus multilocularis	histone deacetylase 8	0.0162	0.358	0.358
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0164	0.3646	1
Brugia malayi	Histone deacetylase family protein	0.0162	0.358	0.358
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0527	0.0527
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Schistosoma mansoni	survival motor neuron protein	0.005	0.0917	0.0917
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0021	0.023	0.023
Brugia malayi	Methionine aminopeptidase protein type I	0.0202	0.455	0.455
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0431	1	1
Echinococcus granulosus	translocator protein	0.0263	0.5984	0.5984
Leishmania major	histone deacetylase, putative	0.0431	1	1
Onchocerca volvulus		0.0263	0.5984	1
Echinococcus multilocularis	histone deacetylase 6	0.0162	0.358	0.358
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0021	0.023	0.023
Toxoplasma gondii	hypothetical protein	0.0038	0.064	0.042
Echinococcus multilocularis	survival motor neuron protein 1	0.0243	0.5524	0.5524
Schistosoma mansoni	histone deacetylase hda2	0.0162	0.358	0.358
Loa Loa (eye worm)	hypothetical protein	0.0021	0.023	0.023
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0164	0.3646	0.3496
Brugia malayi	metallopeptidase family M24 containing protein	0.0021	0.023	0.023
Schistosoma mansoni	histone deacetylase hda2	0.0162	0.358	0.358
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.064	0.042
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.114	0.114
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0021	0.023	0.023
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0059	0.114	0.2665
Loa Loa (eye worm)	hypothetical protein	0.0263	0.5984	0.5984
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0202	0.455	0.455
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.114	0.0932
Brugia malayi	Histone deacetylase family protein	0.0162	0.358	0.358
Trypanosoma cruzi	histone deacetylase, putative	0.0162	0.358	0.3429
Loa Loa (eye worm)	hypothetical protein	0.0263	0.5984	0.5984
Brugia malayi	metallopeptidase family M24 containing protein	0.0021	0.023	0.023
Trypanosoma brucei	histone deacetylase 1	0.0431	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0038	0.0647	0.0647
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.064	0.042
Echinococcus granulosus	histone deacetylase	0.0162	0.358	0.358
Brugia malayi	TspO/MBR family protein	0.0263	0.5984	0.5984
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0202	0.455	0.4421
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0202	0.455	0.455
Trypanosoma cruzi	histone deacetylase 1, putative	0.0431	1	1
Toxoplasma gondii	methionine aminopeptidase	0.0164	0.3646	0.3496
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0021	0.023	0.023
Loa Loa (eye worm)	DNA-binding protein	0.0021	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0162	0.358	0.358
Plasmodium falciparum	histone deacetylase 2	0.0162	0.358	0.3429
Echinococcus granulosus	survival motor neuron protein 1	0.0243	0.5524	0.5524
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Echinococcus granulosus	histone deacetylase 6	0.0162	0.358	0.358
Trypanosoma cruzi	histone deacetylase, putative	0.0162	0.358	0.3429
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0202	0.455	0.4421
Brugia malayi	hypothetical protein	0.0243	0.5524	0.5524
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0164	0.3646	1
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0164	0.3646	0.3496
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0164	0.3646	0.5936
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0164	0.3646	0.3646
Echinococcus multilocularis	translocator protein	0.0263	0.5984	0.5984
Plasmodium vivax	histone deacetylase, putative	0.0162	0.358	0.3429
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0224	0.5072	0.5072
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0164	0.3646	0.3496
Loa Loa (eye worm)	hypothetical protein	0.0021	0.023	0.023
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0587	0.0366
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.2585	0.2585
Trypanosoma brucei	methionine aminopeptidase, putative	0.0202	0.455	0.4421
Trypanosoma brucei	histone deacetylase, putative	0.0162	0.358	0.3429
Brugia malayi	MH2 domain containing protein	0.012	0.2585	0.2585
Loa Loa (eye worm)	hypothetical protein	0.0263	0.5984	0.5984
Echinococcus multilocularis	histone deacetylase 6	0.0162	0.358	0.358
Leishmania major	histone deacetylase, putative	0.0162	0.358	0.3429
Plasmodium falciparum	histone deacetylase 1	0.0431	1	1
Onchocerca volvulus		0.005	0.0917	0.1194
Loa Loa (eye worm)	histone deacetylase 3	0.0431	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.114	0.1582
Toxoplasma gondii	histone deacetylase HDAC1	0.0162	0.358	0.3429
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0021	0.023	0.023
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.114	0.1582
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.385	0.3705
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0021	0.023	0.023
Echinococcus multilocularis	FACT complex subunit SPT16	0.0021	0.023	0.023
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0021	0.023	0.023
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0021	0.023	0.023
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0164	0.3646	0.3646
Echinococcus multilocularis	histone deacetylase 1	0.0431	1	1
Chlamydia trachomatis	methionine aminopeptidase	0.0164	0.3646	1
Echinococcus granulosus	histone deacetylase 3	0.0431	1	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0162	0.358	0.358
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0164	0.3646	1
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.2585	0.2585
Brugia malayi	histone deacetylase 11	0.0162	0.358	0.358
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Brugia malayi	histone deacetylase 1 (HD1)	0.0431	1	1
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0021	0.023	0.023
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0021	0.023	0.023
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.114	0.114
Echinococcus granulosus	Proliferation associated protein 2G4	0.0021	0.023	0.023
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0021	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.005	0.0917	0.0917
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0038	0.0647	0.0647
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0162	0.358	0.5821
Trypanosoma cruzi	histone deacetylase, putative	0.0162	0.358	0.3429
Toxoplasma gondii	histone deacetylase HDAC4	0.0162	0.358	0.3429
Echinococcus granulosus	methionyl aminopeptidase 2	0.0021	0.023	0.023
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.5686	0.5584
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Trypanosoma brucei	histone deacetylase 4	0.0162	0.358	0.3429
Onchocerca volvulus		0.0263	0.5984	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.364	0.349
Plasmodium falciparum	histone deacetylase, putative	0.0162	0.358	0.3429
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0164	0.3646	1
Loa Loa (eye worm)	histone deacetylase 11	0.0162	0.358	0.358
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.114	0.114
Trypanosoma cruzi	histone deacetylase, putative	0.0162	0.358	0.3429
Echinococcus multilocularis	histone deacetylase 3	0.0431	1	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0431	1	1
Mycobacterium ulcerans	methionine aminopeptidase	0.0164	0.3646	0.5936
Trichomonas vaginalis	histone deacetylase, putative	0.0431	1	1
Mycobacterium ulcerans	tryptophan-rich sensory protein	0.0263	0.5984	1

Activities

Activity type	Activity value	Assay description	Source	Reference
T1/2 (binding)	= 18 min	Binding affinity to beta5 subunit of 20S proteasome (unknown origin) assessed as dissociation half-life	ChEMBL.	24524217

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: CHEMBL1813256

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 1098673