TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.441 | Formula: C21H25N3O4
H donors: 1 H acceptors: 2 LogP: 2.01 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)N(CC(=O)Nc1ccc(cc1)N1CCOCC1)C
InChi: 1S/C21H25N3O4/c1-23(21(26)18-5-3-4-6-19(18)27-2)15-20(25)22-16-7-9-17(10-8-16)24-11-13-28-14-12-24/h3-10H,11-15H2,1-2H3,(H,22,25)
InChiKey: URKLTCVCYBXGAA-UHFFFAOYSA-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	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0369	0.1614	0.1614
Onchocerca volvulus		0.0286	0.1231	0.7512
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0076	1
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0284	0.1224	0.1209
Plasmodium vivax	SET domain protein, putative	0.0036	0.0076	1
Echinococcus granulosus	BC026374 protein S09 family	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0369	0.1614	0.16
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0165	0.0148
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0017	0.0017
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0165	0.0148
Loa Loa (eye worm)	hypothetical protein	0.003	0.005	0.0033
Onchocerca volvulus		0.0369	0.1614	1
Echinococcus granulosus	inhibitor of apoptosis protein	0.0284	0.1224	0.1209
Schistosoma mansoni	hypothetical protein	0.0073	0.0245	0.0229
Schistosoma mansoni	gliotactin	0.0369	0.1614	0.16
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0165	0.0148
Schistosoma mansoni	acetylcholinesterase	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.2183	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0076	0.0059
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0284	0.1224	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0245	0.0229
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0017	0.0017
Brugia malayi	Carboxylesterase family protein	0.0369	0.1614	0.1614
Brugia malayi	Cell death protein 3 precursor	0.0073	0.0245	0.0245
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0369	0.1614	0.16
Echinococcus multilocularis	neuroligin	0.0369	0.1614	0.16
Echinococcus granulosus	apoptotic protease activating factor 1	0.0073	0.0245	0.0229
Echinococcus granulosus	caspase 2	0.0073	0.0245	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0245	0.0229
Brugia malayi	hypothetical protein	0.003	0.005	0.005
Echinococcus multilocularis	carboxylesterase 5A	0.2183	1	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0284	0.1224	0.1224
Onchocerca volvulus	Cell death protein 3 homolog	0.0073	0.0245	0.11
Trichomonas vaginalis	spcc417.12 protein, putative	0.0369	0.1614	1
Echinococcus granulosus	acetylcholinesterase	0.2183	1	1
Echinococcus multilocularis	caspase 2	0.0073	0.0245	0.0229
Onchocerca volvulus		0.0073	0.0245	0.11
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0073	0.0245	0.0229
Brugia malayi	Pre-SET motif family protein	0.0251	0.1071	0.1071
Brugia malayi	Carboxylesterase family protein	0.0369	0.1614	0.1614
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0369	0.1614	0.16
Echinococcus granulosus	carboxylesterase 5A	0.2183	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0369	0.1614	0.16
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0284	0.1224	0.1209
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0369	0.1614	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1224	0.1209
Onchocerca volvulus		0.0284	0.1224	0.7462
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0076	0.0059
Echinococcus multilocularis	para nitrobenzyl esterase	0.0369	0.1614	0.16
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0076	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0017	0.5
Echinococcus granulosus	acetylcholinesterase	0.2183	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1071	0.1056
Loa Loa (eye worm)	carboxylesterase	0.0369	0.1614	0.16
Mycobacterium ulcerans	carboxylesterase, LipT	0.0369	0.1614	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Onchocerca volvulus		0.0369	0.1614	1
Loa Loa (eye worm)	hypothetical protein	0.2183	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.005	0.5
Brugia malayi	Carboxylesterase family protein	0.0369	0.1614	0.1614
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0165	0.0148
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1231	0.7604
Brugia malayi	hypothetical protein	0.0073	0.0245	0.0245
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0369	0.1614	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.007	0.0053
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0284	0.1224	0.1209
Onchocerca volvulus	Deterin homolog	0.0284	0.1224	0.7462
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0076	0.0059
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.005	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.005	0.5
Onchocerca volvulus		0.0369	0.1614	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0369	0.1614	0.16
Schistosoma mansoni	BC026374 protein (S09 family)	0.0369	0.1614	0.16
Echinococcus granulosus	neuroligin	0.0369	0.1614	0.16
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0369	0.1614	0.16
Echinococcus multilocularis	acetylcholinesterase	0.2183	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0165	0.0165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0165	0.0148
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0369	0.1614	1
Schistosoma mansoni	inhibitor of apoptosis protein	0.0284	0.1224	0.1209
Brugia malayi	Carboxylesterase family protein	0.2183	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0073	0.0245	0.0229
Onchocerca volvulus		0.0369	0.1614	1
Leishmania major	hypothetical protein, conserved	0.003	0.005	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0076	0.0059
Brugia malayi	Pre-SET motif family protein	0.0036	0.0076	0.0076
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0165	0.0148
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2183	1	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0284	0.1224	0.1224
Loa Loa (eye worm)	acetylcholinesterase 1	0.2183	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0076	0.0059
Loa Loa (eye worm)	carboxylesterase	0.2183	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0369	0.1614	0.16
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0076	0.0059
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.005	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1224	0.1209
Onchocerca volvulus		0.0369	0.1614	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0369	0.1614	1
Schistosoma mansoni	hypothetical protein	0.0284	0.1224	0.1209
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0165	0.0148
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.005	1
Echinococcus multilocularis	acetylcholinesterase	0.2183	1	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1614	0.16
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0076	0.0059
Loa Loa (eye worm)	carboxylesterase	0.0369	0.1614	0.16
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0017	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0165	0.0148
Brugia malayi	Carboxylesterase family protein	0.0369	0.1614	0.1614

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 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
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1593459

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 1433392