TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.46 | Formula: C23H23N5O3
H donors: 3 H acceptors: 4 LogP: 2.17 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc(cc1)Oc1ccccc1
InChi: 1S/C23H23N5O3/c29-22(27-30)16-11-25-23(26-12-16)28-13-19-20(14-28)21(19)24-10-15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,11-12,19-21,24,30H,10,13-14H2,(H,27,29)/t19-,20+,21+
InChiKey: YMLSAIDCGOYCCA-AERCQKQUSA-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 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Histone deacetylase family protein	Get druggable targets OG5_126654	All targets in OG5_126654
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania infantum	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 4, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 6, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium knowlesi	histone deacetylase 2, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Candida albicans	strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit	Get druggable targets OG5_126654	All targets in OG5_126654
Babesia bovis	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 6, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus granulosus	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium falciparum	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus granulosus	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma mansoni	histone deacetylase 4 5	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus multilocularis	histone deacetylase	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma brucei	histone deacetylase 4	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma mansoni	histone deacetylase 4 5	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium berghei	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania major	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Cryptosporidium parvum	histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 4, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania infantum	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 10, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma cruzi	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania major	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus multilocularis	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma brucei	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Toxoplasma gondii	histone deacetylase HDAC1	Get druggable targets OG5_126654	All targets in OG5_126654
Theileria parva	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania braziliensis	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania braziliensis	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium vivax	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Loa Loa (eye worm)	histone deacetylase	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma brucei gambiense	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus granulosus	histone deacetylase 7	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus multilocularis	histone deacetylase 7	Get druggable targets OG5_126654	All targets in OG5_126654
Candida albicans	strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit	Get druggable targets OG5_126654	All targets in OG5_126654
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus multilocularis	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma brucei	histone deacetylase 3	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma cruzi	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium berghei	histone deacetylase 2, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Brugia malayi	Histone deacetylase family protein	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania donovani	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma congolense	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium yoelii	Histone deacetylase family, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania mexicana	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium falciparum	histone deacetylase 2	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania mexicana	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Theileria parva	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	Histone deacetylase 10, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Neospora caninum	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus granulosus	histone deacetylase	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma congolense	histone deacetylase 4	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma cruzi	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma japonicum	IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus multilocularis	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Echinococcus granulosus	histone deacetylase 6	Get druggable targets OG5_126654	All targets in OG5_126654
Theileria parva	hypothetical protein	Get druggable targets OG5_126654	All targets in OG5_126654
Schistosoma mansoni	histone deacetylase hda2	Get druggable targets OG5_126654	All targets in OG5_126654
Trypanosoma congolense	histone deacetylase 4	Get druggable targets OG5_126654	All targets in OG5_126654
Leishmania donovani	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium knowlesi	histone deacetylase, putative	Get druggable targets OG5_126654	All targets in OG5_126654
Loa Loa (eye worm)	histone deacetylase 7A	Get druggable targets OG5_126654	All targets in OG5_126654
Plasmodium vivax	histone deacetylase 2, putative	Get druggable targets OG5_126654	All targets in OG5_126654

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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1687	0.1579
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0139	0.7445	1
Echinococcus multilocularis	geminin	0.0179	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Loa Loa (eye worm)	hypothetical protein	0.0075	0.3366	0.4521
Leishmania major	histone deacetylase, putative	0.0051	0.1851	0.1082
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0139	0.7445	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0139	0.7445	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2694	0.2426
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.004	0.1172	0.1057
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Giardia lamblia	Aldose reductase	0.0139	0.7445	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.2694	0.2426
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.2694	0.2694
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.1028	0.0911
Brugia malayi	Histone deacetylase family protein	0.0051	0.1851	0.2184
Mycobacterium ulcerans	oxidoreductase	0.0139	0.7445	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.1687	0.2266
Onchocerca volvulus		0.0139	0.7445	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0139	0.7445	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.2694	0.2599
Onchocerca volvulus		0.0139	0.7445	1
Leishmania major	prostaglandin f synthase, putative	0.0139	0.7445	1
Schistosoma mansoni	histone deacetylase 4 5	0.0051	0.1851	0.1851
Schistosoma mansoni	bromodomain containing protein	0.0067	0.2866	0.2866
Echinococcus multilocularis	histone deacetylase 6	0.0051	0.1851	0.1745
Echinococcus granulosus	voltage gated potassium channel subunit	0.004	0.1172	0.1057
Brugia malayi	Bromodomain containing protein	0.0079	0.3653	0.4702
Trichomonas vaginalis	aldo/keto reductase, putative	0.0139	0.7445	1
Schistosoma mansoni	pol-related	0.0139	0.7445	0.7445
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1192	0.1601
Loa Loa (eye worm)	oxidoreductase	0.0139	0.7445	1
Leishmania major	histone deacetylase, putative	0.0051	0.1851	0.1082
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.2694	0.2426
Echinococcus granulosus	histone deacetylase	0.0051	0.1851	0.1745
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0139	0.7445	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0139	0.7445	1
Onchocerca volvulus		0.0139	0.7445	1
Schistosoma mansoni	hypothetical protein	0.0179	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Loa Loa (eye worm)	histone deacetylase 7A	0.0051	0.1851	0.2486
Echinococcus granulosus	aldo keto reductase	0.0139	0.7445	0.7412
Loa Loa (eye worm)	oxidoreductase	0.0139	0.7445	1
Echinococcus granulosus	histone deacetylase 6	0.0051	0.1851	0.1745
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Echinococcus granulosus	hypothetical protein	0.0139	0.7445	0.7412
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.2694	0.2694
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0139	0.7445	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0139	0.7445	1
Schistosoma mansoni	aldo-keto reductase	0.0139	0.7445	0.7445
Toxoplasma gondii	aldose reductase, putative	0.0139	0.7445	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase	0.0139	0.7445	0.7412
Toxoplasma gondii	histone deacetylase HDAC1	0.0051	0.1851	0.1082
Trypanosoma cruzi	histone deacetylase, putative	0.0051	0.1851	0.1082
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Leishmania major	aldo-keto reductase-like protein	0.0139	0.7445	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1851	0.2486
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.2625	0.2529
Echinococcus multilocularis	histone deacetylase	0.0051	0.1851	0.1745
Loa Loa (eye worm)	histone deacetylase	0.0051	0.1851	0.2486
Trypanosoma brucei	histone deacetylase, putative	0.0051	0.1851	0.1082
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.2625	0.2529
Onchocerca volvulus		0.0139	0.7445	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.1687	0.1956
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase	0.0139	0.7445	0.7412
Loa Loa (eye worm)	oxidoreductase	0.0139	0.7445	1
Echinococcus multilocularis	histone deacetylase 7	0.0051	0.1851	0.1745
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0128	0.0128
Echinococcus granulosus	histone deacetylase 7	0.0051	0.1851	0.1745
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2694	0.2426
Echinococcus multilocularis	voltage gated potassium channel subunit	0.004	0.1172	0.1057
Trypanosoma cruzi	aldo-keto reductase	0.0139	0.7445	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.004	0.1172	0.1574
Schistosoma mansoni	aldo-keto reductase	0.0139	0.7445	0.7445
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.1687	0.1579
Onchocerca volvulus		0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Entamoeba histolytica	aldose reductase, putative	0.0139	0.7445	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1687	0.1687
Trypanosoma brucei	aldo-keto reductase, putative	0.0139	0.7445	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0139	0.7445	1
Entamoeba histolytica	aldose reductase, putative	0.0139	0.7445	1
Echinococcus granulosus	histone deacetylase 6	0.0051	0.1851	0.1745
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.1028	0.0911
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Plasmodium vivax	histone deacetylase 2, putative	0.0051	0.1851	1
Echinococcus granulosus	aldehyde reductase	0.0099	0.4887	0.4821
Brugia malayi	Bromodomain containing protein	0.0041	0.1187	0.1257
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Plasmodium falciparum	histone deacetylase, putative	0.0051	0.1851	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Trypanosoma cruzi	histone deacetylase, putative	0.0051	0.1851	0.1082
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1479	0.1987
Trypanosoma brucei	prostaglandin f synthase	0.0139	0.7445	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1687	0.1579
Giardia lamblia	Aldose reductase	0.0139	0.7445	0.5
Onchocerca volvulus		0.0139	0.7445	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.2694	0.2426
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldehyde reductase	0.0099	0.4887	0.4821
Loa Loa (eye worm)	oxidoreductase	0.0139	0.7445	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.2694	0.2426
Schistosoma mansoni	potassium channel beta	0.004	0.1172	0.1172
Loa Loa (eye worm)	oxidoreductase	0.0139	0.7445	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.1687	0.1579
Trypanosoma brucei	histone deacetylase 4	0.0051	0.1851	0.1082
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1351	0.1814
Brugia malayi	NADH-dependent xylose reductase	0.004	0.1172	0.1235
Trypanosoma cruzi	histone deacetylase, putative	0.0051	0.1851	0.1082
Echinococcus multilocularis	aldo keto reductase	0.0139	0.7445	0.7412
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1851	0.2486
Echinococcus granulosus	aldo keto reductase	0.0139	0.7445	0.7412
Brugia malayi	Histone deacetylase family protein	0.0051	0.1851	0.2184
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase	0.0139	0.7445	0.7412
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Schistosoma mansoni	hypothetical protein	0.0179	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Trichomonas vaginalis	aldo-keto reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	histone deacetylase 6	0.0051	0.1851	0.1745
Trypanosoma brucei	histone deacetylase 3	0.0051	0.1851	0.1082
Schistosoma mansoni	histone deacetylase 4 5	0.0051	0.1851	0.1851
Plasmodium falciparum	histone deacetylase 2	0.0051	0.1851	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0139	0.7445	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1687	0.1687
Entamoeba histolytica	aldose reductase, putative	0.0139	0.7445	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Mycobacterium leprae	Conserved hypothetical protein	0.0099	0.4887	0.5922
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0139	0.7445	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.004	0.1172	0.1235
Mycobacterium tuberculosis	Probable oxidoreductase	0.0139	0.7445	1
Echinococcus granulosus	histone deacetylase 6	0.0051	0.1851	0.1745
Schistosoma mansoni	histone deacetylase hda2	0.0051	0.1851	0.1851
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412
Trypanosoma cruzi	aldo/keto reductase, putative	0.0139	0.7445	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.1687	0.1687
Echinococcus granulosus	aldo keto reductase	0.0139	0.7445	0.7412
Echinococcus multilocularis	histone deacetylase 6	0.0051	0.1851	0.1745
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0139	0.7445	0.7412
Plasmodium vivax	histone deacetylase, putative	0.0051	0.1851	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.2694	0.2599
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0139	0.7445	0.7412

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 52 ng.hr/ml	AUC (0 to t) in plasma of CD1 mouse at 3 mg/kg, po	ChEMBL.	21080647
AUC (ADMET)	= 219 ng.hr/ml	AUC (0 to t) in spleen of CD1 mouse at 3 mg/kg, po	ChEMBL.	21080647
GI50 (functional)	= 120 nM	Antiproliferative activity against human HCT116 cells after 72 hrs by WST-1 assay	ChEMBL.	21080647
IC50 (binding)	= 16 nM	Inhibition of HDAC in human HeLa cells nuclear extract using fluor de Lys as substrate preincubated for 5 mins by fluorometric analysis	ChEMBL.	21080647

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: CHEMBL1801247

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1087852