TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.474 | Formula: C24H26N2O4
H donors: 2 H acceptors: 2 LogP: 3.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(N1CCOCC1)CNC(=O)c1cc2ccccc2cc1O
InChi: 1S/C24H26N2O4/c1-29-20-8-6-17(7-9-20)22(26-10-12-30-13-11-26)16-25-24(28)21-14-18-4-2-3-5-19(18)15-23(21)27/h2-9,14-15,22,27H,10-13,16H2,1H3,(H,25,28)
InChiKey: DZEAUOTWXHXSKD-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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 granulosus	guanine nucleotide binding protein Gs 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
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
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

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 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase	0.0176	0.855	0.855
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0176	0.855	1
Loa Loa (eye worm)	oxidoreductase	0.0176	0.855	1
Echinococcus multilocularis	aldehyde reductase	0.0125	0.5927	0.5927
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2331	0.2331
Echinococcus granulosus	aldo keto reductase	0.0176	0.855	0.855
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Loa Loa (eye worm)	oxidoreductase	0.0176	0.855	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Schistosoma mansoni	aldo-keto reductase	0.0176	0.855	0.855
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2331	0.2331
Echinococcus granulosus	hypothetical protein	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase	0.0176	0.855	0.855
Echinococcus multilocularis	aldo keto reductase	0.0176	0.855	0.855
Schistosoma mansoni	aldo-keto reductase	0.0176	0.855	0.855
Giardia lamblia	Aldose reductase	0.0176	0.855	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2331	0.2331
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0176	0.855	1
Toxoplasma gondii	aldose reductase, putative	0.0176	0.855	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2331	0.2331
Trypanosoma brucei	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Onchocerca volvulus		0.0176	0.855	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0051	0.2118	0.2118
Echinococcus granulosus	voltage gated potassium channel subunit	0.0051	0.2118	0.2118
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase	0.0176	0.855	0.855
Plasmodium falciparum	aldehyde reductase, putative	0.0051	0.2118	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Onchocerca volvulus		0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Plasmodium vivax	aldehyde reductase, putative	0.0051	0.2118	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0176	0.855	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0176	0.855	1
Schistosoma mansoni	pol-related	0.0176	0.855	0.855
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2331	0.2727
Echinococcus multilocularis	geminin	0.0205	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2331	0.2727
Leishmania major	aldo-keto reductase-like protein	0.0176	0.855	1
Entamoeba histolytica	aldose reductase, putative	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2331	0.2331
Onchocerca volvulus		0.0176	0.855	1
Onchocerca volvulus		0.0176	0.855	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0051	0.2118	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Giardia lamblia	Aldose reductase	0.0176	0.855	0.5
Loa Loa (eye worm)	oxidoreductase	0.0176	0.855	1
Entamoeba histolytica	aldose reductase, putative	0.0176	0.855	1
Brugia malayi	MH2 domain containing protein	0.0144	0.6896	0.8066
Mycobacterium leprae	Conserved hypothetical protein	0.0125	0.5927	0.5922
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Onchocerca volvulus		0.0176	0.855	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2331	0.2331
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0051	0.2118	0.2478
Brugia malayi	NADH-dependent xylose reductase	0.0051	0.2118	0.2478
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6896	0.8066
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	oxidoreductase	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Mycobacterium tuberculosis	Probable oxidoreductase	0.0176	0.855	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase	0.0176	0.855	0.855
Leishmania major	prostaglandin f synthase, putative	0.0176	0.855	1
Loa Loa (eye worm)	oxidoreductase	0.0176	0.855	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0176	0.855	1
Onchocerca volvulus		0.0176	0.855	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0051	0.2118	0.2478
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase	0.0176	0.855	0.855
Plasmodium falciparum	aldo-keto reductase, putative	0.0051	0.2118	0.5
Entamoeba histolytica	aldose reductase, putative	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo/keto reductase, putative	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0176	0.855	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6896	0.8066
Schistosoma mansoni	potassium channel beta	0.0051	0.2118	0.2118
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Trypanosoma cruzi	aldo/keto reductase, putative	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0051	0.2118	0.2118
Trypanosoma brucei	prostaglandin f synthase	0.0176	0.855	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0176	0.855	0.855
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0176	0.855	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0176	0.855	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2331	0.2331
Mycobacterium ulcerans	oxidoreductase	0.0176	0.855	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0176	0.855	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0176	0.855	0.855
Trichomonas vaginalis	aldo/keto reductase, putative	0.0176	0.855	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.855	1
Echinococcus granulosus	aldehyde reductase	0.0125	0.5927	0.5927

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	77.03 uM	PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.8356 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.9185 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	50.1187 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)	89.1251 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

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1377724

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 1268881