TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.267 | Formula: C18H19Cl2N3O4
H donors: 4 H acceptors: 3 LogP: 2.52 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)COc1ccc2c(c1)CN[C@@H](C2)C(=O)Nc1cccc(c1)Cl.Cl
InChi: 1S/C18H18ClN3O4.ClH/c19-13-2-1-3-14(8-13)21-18(24)16-7-11-4-5-15(6-12(11)9-20-16)26-10-17(23)22-25;/h1-6,8,16,20,25H,7,9-10H2,(H,21,24)(H,22,23);1H/t16-;/m0./s1
InChiKey: BEPGUQHJTWZSNJ-NTISSMGPSA-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
Plasmodium falciparum	histone deacetylase 1	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 6	0.0022	0.0825	0.076
Echinococcus multilocularis	histone deacetylase 6	0.0022	0.0825	0.076
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.7332	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.029	0.0313
Brugia malayi	Bromodomain containing protein	0.0037	0.3599	0.3408
Loa Loa (eye worm)	histone deacetylase 7A	0.0022	0.0825	0.0892
Schistosoma mansoni	hypothetical protein	0.002	0.0518	0.0297
Loa Loa (eye worm)	histone deacetylase 3	0.0022	0.0825	0.0892
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0022	0.0825	0.0698
Echinococcus granulosus	histone deacetylase	0.0022	0.0825	0.076
Loa Loa (eye worm)	histone deacetylase	0.0022	0.0825	0.0892
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Toxoplasma gondii	histone deacetylase HDAC5	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 6	0.0022	0.0825	0.076
Echinococcus granulosus	zinc finger protein	0.0019	0.0333	0.0061
Schistosoma mansoni	bromodomain containing protein	0.0062	0.7956	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.5775	0.7789
Leishmania major	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 6	0.0022	0.0825	0.076
Echinococcus granulosus	histone deacetylase 7	0.0022	0.0825	0.076
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.5775	0.7154
Trypanosoma brucei	histone deacetylase 3	0.0022	0.0825	1
Echinococcus multilocularis	histone deacetylase 7	0.0022	0.0825	0.076
Brugia malayi	Histone deacetylase 1	0.0022	0.0825	0.0551
Trypanosoma cruzi	histone deacetylase, putative	0.0022	0.0825	1
Plasmodium vivax	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus multilocularis	histone deacetylase 3	0.0022	0.0825	0.076
Brugia malayi	Histone deacetylase family protein	0.0022	0.0825	0.0551
Trypanosoma cruzi	histone deacetylase 1, putative	0.0022	0.0825	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.5775	0.7154
Schistosoma mansoni	histone deacetylase 4 5	0.0022	0.0825	0.0698
Entamoeba histolytica	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.3186	0.4112
Toxoplasma gondii	histone deacetylase HDAC2	0.0022	0.0825	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.5775	0.7154
Schistosoma mansoni	histone deacetylase	0.0022	0.0825	0.0698
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.029	0.5
Trypanosoma cruzi	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus multilocularis	histone deacetylase 6	0.0022	0.0825	0.076
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.029	0.5
Giardia lamblia	Histone deacetylase	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 1	0.0022	0.0825	0.076
Trypanosoma cruzi	histone deacetylase, putative	0.0022	0.0825	1
Plasmodium vivax	histone deacetylase 1, putative	0.0022	0.0825	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.5775	0.624
Trypanosoma brucei	histone deacetylase 1	0.0022	0.0825	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0851	0.0796
Loa Loa (eye worm)	hypothetical protein	0.004	0.4024	0.4348
Trypanosoma cruzi	histone deacetylase, putative	0.0022	0.0825	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0022	0.0825	1
Schistosoma mansoni	histone deacetylase hda2	0.0022	0.0825	0.0698
Brugia malayi	PHD-finger family protein	0.0024	0.1264	0.1003
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0022	0.0825	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0022	0.0825	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0851	0.0731
Schistosoma mansoni	histone deacetylase	0.0022	0.0825	0.0698
Schistosoma mansoni	zinc finger protein	0.0019	0.0333	0.0056
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0851	0.0796
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.029	0.5
Leishmania major	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0333	0.0061
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Trypanosoma brucei	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 8	0.0022	0.0825	0.076
Echinococcus multilocularis	histone deacetylase 1	0.0022	0.0825	0.076
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.5775	0.7789
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.3611	0.3902
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0518	0.0559
Loa Loa (eye worm)	histone deacetylase 1	0.0022	0.0825	0.0892
Leishmania major	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.3186	0.4112
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.5775	0.7789
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.7332	1
Plasmodium falciparum	histone deacetylase, putative	0.0022	0.0825	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0022	0.0825	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0022	0.0825	1
Brugia malayi	histone deacetylase 11	0.0022	0.0825	0.0551
Loa Loa (eye worm)	histone deacetylase 11	0.0022	0.0825	0.0892
Plasmodium vivax	histone deacetylase 2, putative	0.0022	0.0825	1
Brugia malayi	Histone deacetylase family protein	0.0022	0.0825	0.0551
Echinococcus multilocularis	histone deacetylase 6	0.0022	0.0825	0.076
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Echinococcus granulosus	histone deacetylase 3	0.0022	0.0825	0.076
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.5775	0.7789
Echinococcus multilocularis	histone deacetylase	0.0022	0.0825	0.076
Trypanosoma brucei	histone deacetylase 4	0.0022	0.0825	1
Trypanosoma brucei	histone deacetylase 2	0.0022	0.0825	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.4357	0.4709
Toxoplasma gondii	histone deacetylase HDAC1	0.0022	0.0825	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0825	0.0892
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.029	0.5
Plasmodium falciparum	histone deacetylase 2	0.0022	0.0825	1
Trypanosoma cruzi	histone deacetylase, putative	0.0022	0.0825	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0022	0.0825	0.0551
Schistosoma mansoni	histone deacetylase 4 5	0.0022	0.0825	0.0698
Brugia malayi	histone deacetylase 3 (HD3)	0.0022	0.0825	0.0551
Plasmodium vivax	histone deacetylase, putative	0.0022	0.0825	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.5775	0.5648
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0825	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0069	0.9254	1
Trichomonas vaginalis	histone deacetylase, putative	0.0022	0.0825	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0022	0.0825	0.5
Echinococcus multilocularis	histone deacetylase 8	0.0022	0.0825	0.076
Leishmania major	histone deacetylase, putative	0.0022	0.0825	1
Toxoplasma gondii	histone deacetylase HDAC4	0.0022	0.0825	1
Schistosoma mansoni	histone deacetylase hda2	0.0022	0.0825	0.0698

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.2 uM	Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay	ChEMBL.	20171895

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: CHEMBL608741

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 1107889