TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.906 | Formula: C20H28ClN3O6
H donors: 4 H acceptors: 6 LogP: -1.42 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
InChi: 1S/C20H27N3O6.ClH/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25;/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29);1H/t15-,16-;/m0./s1
InChiKey: AJVAZIMODNJRKC-MOGJOVFKSA-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	lysine (K)-specific demethylase 4A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	Transcription factor JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	JmjC domain-containing histone demethylation protein 3C, putative	Get druggable targets OG5_127917	All targets in OG5_127917

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
Schistosoma mansoni	hypothetical protein	0.0057	0.0024	0.0063
Schistosoma mansoni	tyrosine kinase	0.0087	0.0075	0.0197
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.0024	0.0024
Echinococcus multilocularis	abl interactor 2	0.0057	0.0024	0.0024
Brugia malayi	hypothetical protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.0123	0.0123
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0057	0.0024	0.0063
Echinococcus granulosus	sh3 containing grb2 protein 3	0.0057	0.0024	0.0024
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.0083	0.0216
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.0024	0.0024
Entamoeba histolytica	BAR/SH3 domain containing protein	0.0057	0.0024	0.5
Loa Loa (eye worm)	hypothetical protein	0.2306	0.3837	0.3837
Onchocerca volvulus		0.0057	0.0024	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Schistosoma mansoni	dynamin-associated protein	0.0057	0.0024	0.0063
Echinococcus multilocularis	NCK adaptor protein	0.0057	0.0024	0.0024
Schistosoma mansoni	rhogef and pleckstrin domain protein	0.0057	0.0024	0.0063
Loa Loa (eye worm)	abl-interactor 1	0.0057	0.0024	0.0024
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.0011	0.0011
Echinococcus granulosus	abl interactor 2	0.0057	0.0024	0.0024
Echinococcus multilocularis	endophilin A3	0.0057	0.0024	0.0024
Echinococcus multilocularis	protein KINase family member (kin 25)	0.2306	0.3837	0.3837
Echinococcus granulosus	growth factor receptor bound protein 2	0.0057	0.0024	0.0024
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Echinococcus multilocularis	protein kinase C and casein kinase substrate in	0.0057	0.0024	0.0024
Entamoeba histolytica	SH3 domain protein	0.0057	0.0024	0.5
Leishmania major	hypothetical protein, conserved	0.0057	0.0024	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.0123	0.0123
Entamoeba histolytica	hypothetical protein	0.0057	0.0024	0.5
Brugia malayi	jmjC domain containing protein	0.0115	0.0123	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0057	0.0024	0.0024
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.0024	0.0024
Entamoeba histolytica	hypothetical protein	0.0057	0.0024	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Schistosoma mansoni	membrane traffic protein	0.0057	0.0024	0.0063
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Leishmania major	hypothetical protein, conserved	0.0057	0.0024	0.5
Echinococcus granulosus	protein of unknown function DUF2013	0.0057	0.0024	0.0024
Echinococcus multilocularis	sh3 containing grb2 protein 3	0.0057	0.0024	0.0024
Onchocerca volvulus		0.0057	0.0024	0.5
Echinococcus granulosus	mitogen-activated protein kinase kinase kinase 9	0.0087	0.0075	0.0075
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Echinococcus granulosus	RIMS binding protein 2	0.0057	0.0024	0.0024
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Brugia malayi	Abl-interactor 1	0.0057	0.0024	0.0024
Entamoeba histolytica	protein kinase, putative	0.0057	0.0024	0.5
Echinococcus granulosus	rho guanine nucleotide exchange factor 16	0.0057	0.0024	0.0024
Echinococcus granulosus	Cbl interacting protein of 85 kDa	0.0057	0.0024	0.0024
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Schistosoma mansoni	hematopoietic lineage cell specific protein	0.0057	0.0024	0.0063
Onchocerca volvulus	Rho guanine nucleotide exchange factor 3 homolog	0.0057	0.0024	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.2306	0.3837	0.3837
Schistosoma mansoni	growth factor receptor-bound protein	0.0057	0.0024	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.2276	0.3786	0.3786
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Leishmania major	peroxin 13, putative;with=GeneDB:Tb927.10.14720	0.0057	0.0024	0.5
Echinococcus granulosus	LIM and SH3 domain protein 1	0.0057	0.0024	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0057	0.0024	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.2276	0.3786	0.3786
Echinococcus granulosus	Src y 3 domain	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Trichomonas vaginalis	p67phox protein, putative	0.0057	0.0024	0.5
Loa Loa (eye worm)	hypothetical protein	0.5911	0.9949	0.9949
Trypanosoma brucei	SH3 domain protein, conserved	0.0057	0.0024	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0024	0.0024
Onchocerca volvulus		0.0057	0.0024	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Schistosoma mansoni	tyrosine kinase	0.2306	0.3837	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0024	0.0063
Loa Loa (eye worm)	hypothetical protein	0.006	0.003	0.003
Schistosoma mansoni	nebulin	0.0057	0.0024	0.0063
Echinococcus multilocularis	LIM and SH3 domain protein 1	0.0057	0.0024	0.0024
Brugia malayi	hypothetical protein	0.0057	0.0024	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0024	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0087	0.0075	0.0075
Schistosoma mansoni	hypothetical protein	0.0057	0.0024	0.0063
Echinococcus granulosus	protein kinase C and casein kinase substrate in	0.0057	0.0024	0.0024
Echinococcus multilocularis	intersectin 2	0.0057	0.0024	0.0024
Echinococcus multilocularis	Src y 3 domain	0.0057	0.0024	0.0024
Echinococcus multilocularis	Cbl interacting protein of 85 kDa	0.0057	0.0024	0.0024
Echinococcus multilocularis	rho guanine nucleotide exchange factor 16	0.0057	0.0024	0.0024
Echinococcus multilocularis	RIMS binding protein 2	0.0057	0.0024	0.0024
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Loa Loa (eye worm)	TKL/MLK/MLK protein kinase	0.0057	0.0024	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0057	0.0024	0.5
Echinococcus granulosus	intersectin 2	0.0057	0.0024	0.0024
Schistosoma mansoni	hypothetical protein	0.0057	0.0024	0.0063
Loa Loa (eye worm)	BAR domain-containing protein	0.0057	0.0024	0.0024
Onchocerca volvulus		0.0057	0.0024	0.5
Leishmania major	paraflagellar rod protein-like protein	0.0057	0.0024	0.5
Schistosoma mansoni	sh3-containing grb2-like protein 3 (endophilin III)	0.0057	0.0024	0.0063
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.0051	0.0051
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Trypanosoma brucei	paraflagellar rod protein 5, putative	0.0057	0.0024	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0057	0.0024	0.0024
Echinococcus multilocularis	protein of unknown function DUF2013	0.0057	0.0024	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

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: CHEMBL1518847

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1398816