TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.926 | Formula: C22H27ClN4O6
H donors: 4 H acceptors: 4 LogP: 1.28 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)COc1ccc2c(c1)CN([C@@H](C2)C(=O)Nc1ccc(cc1)OC)C(=O)[C@@H](N)C.Cl
InChi: 1S/C22H26N4O6.ClH/c1-13(23)22(29)26-11-15-9-18(32-12-20(27)25-30)6-3-14(15)10-19(26)21(28)24-16-4-7-17(31-2)8-5-16;/h3-9,13,19,30H,10-12,23H2,1-2H3,(H,24,28)(H,25,27);1H/t13-,19-;/m0./s1
InChiKey: WHNWXHDOTDALDV-VCUOZSJQSA-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	histone deacetylase 8	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	histone deacetylase 1	histone deacetylase 8	286 aa	241 aa	44.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.0595	0.0225
Schistosoma mansoni	tar DNA-binding protein	0.0289	0.8338	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.3444	0.4131
Schistosoma mansoni	lamin	0.0087	0.1688	0.1516
Entamoeba histolytica	acetyltransferase, GNAT family	0.0044	0.0253	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.006	0.0794	0.0432
Loa Loa (eye worm)	intermediate filament protein	0.0087	0.1688	0.2024
Echinococcus granulosus	geminin	0.02	0.5423	0.642
Brugia malayi	hypothetical protein	0.014	0.3444	0.3889
Brugia malayi	RNA recognition motif domain containing protein	0.0289	0.8338	1
Onchocerca volvulus		0.0087	0.1688	0.49
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0794	0.3887
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.05	0.0373
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Echinococcus granulosus	chromobox protein 1	0.0082	0.1525	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0907	0.1088
Loa Loa (eye worm)	hypothetical protein	0.0046	0.033	0.0395
Echinococcus granulosus	lamin	0.0087	0.1688	0.1832
Echinococcus multilocularis	mitogen activated protein kinase 3	0.006	0.0794	0.0735
Schistosoma mansoni	chromobox protein	0.0082	0.1525	0.1309
Brugia malayi	Thioredoxin reductase	0.0054	0.0595	0.0332
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.033	0.0957
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.006	0.0794	0.0953
Echinococcus multilocularis	geminin	0.02	0.5423	0.642
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0179	0.4701	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.006	0.0794	0.0432
Schistosoma mansoni	tar DNA-binding protein	0.0289	0.8338	1
Echinococcus granulosus	chromobox protein 1	0.0082	0.1525	0.1633
Echinococcus granulosus	tar DNA binding protein	0.0289	0.8338	1
Schistosoma mansoni	chromobox protein	0.0082	0.1525	0.1309
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0445	0.0969
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0087	0.1688	0.2024
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.005	0.0445	0.1293
Echinococcus multilocularis	musashi	0.0087	0.1688	0.1832
Brugia malayi	Fli-1 protein	0.0226	0.6272	0.742
Brugia malayi	TAR-binding protein	0.0289	0.8338	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.05	0.0599
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0339	1	1
Schistosoma mansoni	hypothetical protein	0.02	0.5423	0.6281
Mycobacterium ulcerans	hypothetical protein	0.0179	0.4701	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.0595	1
Toxoplasma gondii	thioredoxin reductase	0.0054	0.0595	0.5141
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0794	0.3887
Echinococcus granulosus	intermediate filament protein	0.0087	0.1688	0.1832
Brugia malayi	MAP kinase sur-1	0.006	0.0794	0.058
Mycobacterium tuberculosis	Probable oxidoreductase	0.0137	0.3345	0.6698
Mycobacterium tuberculosis	Probable reductase	0.0124	0.2889	0.5588
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0289	0.8338	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0124	0.2889	0.5588
Schistosoma mansoni	intermediate filament proteins	0.0087	0.1688	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1635	0.1961
Loa Loa (eye worm)	heterochromatin protein 1	0.0082	0.1525	0.183
Giardia lamblia	Kinase, CMGC MAPK	0.006	0.0794	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0143	0.0171
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.05	0.0373
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4103	0.3871
Toxoplasma gondii	hypothetical protein	0.0055	0.061	0.5502
Echinococcus granulosus	GA binding protein alpha chain	0.0074	0.1264	0.1312
Echinococcus multilocularis	tar DNA binding protein	0.0289	0.8338	1
Echinococcus multilocularis	lamin	0.0087	0.1688	0.1832
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.0595	0.049
Loa Loa (eye worm)	fli-1 protein	0.0226	0.6272	0.7522
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.006	0.0794	0.0212
Echinococcus granulosus	lamin dm0	0.0087	0.1688	0.1832
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0124	0.2889	0.5588
Schistosoma mansoni	ets-related	0.0226	0.6272	0.7364
Loa Loa (eye worm)	hypothetical protein	0.014	0.3444	0.4131
Brugia malayi	RNA binding protein	0.0289	0.8338	1
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.1525	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0163	0.4177	0.4692
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.016	0.4103	0.3871
Loa Loa (eye worm)	TAR-binding protein	0.0289	0.8338	1
Brugia malayi	intermediate filament protein	0.0087	0.1688	0.1696
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0124	0.2889	0.5588
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0048	0.0384	0.0231
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.0595	0.049
Echinococcus granulosus	mitogen activated protein kinase	0.006	0.0794	0.0735
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0137	0.3345	0.6698
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0047	0.0349	0.0418
Echinococcus multilocularis	chromobox protein 1	0.0082	0.1525	0.1633
Loa Loa (eye worm)	acetyltransferase	0.0163	0.4177	0.501
Plasmodium vivax	glutathione reductase, putative	0.0054	0.0595	1
Onchocerca volvulus	Huntingtin homolog	0.014	0.3444	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0048	0.0384	0.0456
Onchocerca volvulus		0.0087	0.1688	0.49
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0074	0.1264	0.1516
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0794	0.3887
Echinococcus multilocularis	mitogen activated protein kinase	0.006	0.0794	0.0735
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.05	0.0213
Brugia malayi	cytoplasmic intermediate filament protein	0.0047	0.0349	0.0024
Schistosoma mansoni	lamin	0.0087	0.1688	0.1516
Brugia malayi	Intermediate filament tail domain containing protein	0.0087	0.1688	0.1696
Plasmodium falciparum	thioredoxin reductase	0.0054	0.0595	1
Trypanosoma brucei	protein kinase, putative	0.006	0.0794	0.0432
Brugia malayi	Ets-domain containing protein	0.0074	0.1264	0.1167
Brugia malayi	Heterochromatin protein 1	0.0082	0.1525	0.1493
Schistosoma mansoni	tar DNA-binding protein	0.0289	0.8338	1
Brugia malayi	Ets-domain containing protein	0.0074	0.1264	0.1167
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0158	0.4026	0.4705
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0723	0.0358
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.0794	0.3887
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0143	0.0171
Schistosoma mansoni	hypothetical protein	0.02	0.5423	0.6281
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1688	0.2024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.05	0.0373
Echinococcus multilocularis	lamin dm0	0.0087	0.1688	0.1832
Echinococcus granulosus	mitogen activated protein kinase 3	0.006	0.0794	0.0735
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.0794	0.0432
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0137	0.3345	0.6698
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0048	0.0384	0.0456
Mycobacterium tuberculosis	Probable dehydrogenase	0.0124	0.2889	0.5588
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.1525	1
Loa Loa (eye worm)	RNA binding protein	0.0289	0.8338	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0163	0.4177	0.4804
Schistosoma mansoni	tar DNA-binding protein	0.0289	0.8338	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.006	0.0794	0.0432
Echinococcus multilocularis	GA binding protein alpha chain	0.0074	0.1264	0.1312
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.05	0.0373
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.0794	0.0432
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4103	0.373
Schistosoma mansoni	gabp alpha	0.0074	0.1264	0.0975
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0124	0.2889	0.5588
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0445	0.0969
Trypanosoma brucei	trypanothione reductase	0.0054	0.0595	0.0225
Loa Loa (eye worm)	glutathione reductase	0.0054	0.0595	0.0714
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0137	0.3345	1
Schistosoma mansoni	tar DNA-binding protein	0.0289	0.8338	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Echinococcus multilocularis	chromobox protein 1	0.0082	0.1525	0.1633
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0163	0.4177	0.489
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0196	0.0235
Onchocerca volvulus	Huntingtin homolog	0.014	0.3444	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.006	0.0794	0.0212
Brugia malayi	glutathione reductase	0.0054	0.0595	0.0332
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0794	0.0376
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.0595	0.0714
Plasmodium falciparum	glutathione reductase	0.0054	0.0595	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.006	0.0794	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.28 uM	Inhibition of HDAC8 after 30 mins by fluorescence microplate reader	ChEMBL.	21476600

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: CHEMBL1797996

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 993130