TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.399 | Formula: C20H22N2O5
H donors: 2 H acceptors: 3 LogP: 2.96 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OCC(=O)NNC(=O)c1ccccc1)CCOc1cc(C)ccc1C
InChi: 1S/C20H22N2O5/c1-14-8-9-15(2)17(12-14)26-11-10-19(24)27-13-18(23)21-22-20(25)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)(H,22,25)
InChiKey: ZBBQIMGFBXFKJD-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	latrophilin 2 splice variant baaae	0.0252	0.6631	0.6631
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0117	0.2791	0.5276
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0036	0.05	0.5
Echinococcus multilocularis	Smad4	0.0025	0.0195	0.0368
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0036	0.05	0.5
Echinococcus granulosus	smad	0.0025	0.0195	0.0368
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0195	0.0293
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0025	0.0195	0.0368
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0036	0.05	0.0945
Brugia malayi	MH2 domain containing protein	0.0025	0.0195	0.0195
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0036	0.05	0.0945
Brugia malayi	RNA recognition motif domain containing protein	0.0144	0.3579	0.3579
Echinococcus multilocularis	smad	0.0025	0.0195	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0252	0.6631	0.6631
Loa Loa (eye worm)	transcription factor SMAD2	0.0368	0.9935	0.9935
Echinococcus multilocularis	isocitrate dehydrogenase	0.0036	0.05	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0117	0.2791	0.2791
Brugia malayi	Latrophilin receptor protein 2	0.0117	0.2791	0.2791
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0036	0.05	0.0945
Loa Loa (eye worm)	MH1 domain-containing protein	0.0025	0.0195	0.0195
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0117	0.2791	0.2791
Brugia malayi	MH2 domain containing protein	0.0368	0.9935	0.9935
Brugia malayi	isocitrate dehydrogenase	0.0036	0.05	0.05
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.3579	0.5398
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0117	0.2791	0.2791
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0036	0.05	0.5
Echinococcus multilocularis	GPCR, family 2	0.0117	0.2791	0.5276
Schistosoma mansoni	hypothetical protein	0.0117	0.2791	0.4209
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0195	0.0293
Loa Loa (eye worm)	TAR-binding protein	0.0144	0.3579	0.3579
Brugia malayi	Smad1	0.0025	0.0195	0.0195
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0036	0.05	0.0945
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0025	0.0195	0.0368
Echinococcus granulosus	tar DNA binding protein	0.0144	0.3579	0.6766
Loa Loa (eye worm)	RNA binding protein	0.0144	0.3579	0.3579
Schistosoma mansoni	Smad4	0.0025	0.0195	0.0293
Echinococcus granulosus	GPCR family 2	0.0117	0.2791	0.5276
Brugia malayi	TAR-binding protein	0.0144	0.3579	0.3579
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.3579	0.5398
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0036	0.05	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.3579	0.5398
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0195	0.0293
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0368	0.994	0.994
Schistosoma mansoni	hypothetical protein	0.0117	0.2791	0.4209
Schistosoma mansoni	hypothetical protein	0.0205	0.529	0.7978
Schistosoma mansoni	hypothetical protein	0.0205	0.529	0.7978
Loa Loa (eye worm)	MH2 domain-containing protein	0.0368	0.9935	0.9935
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0036	0.05	0.5
Loa Loa (eye worm)	hypothetical protein	0.0368	0.994	0.994
Brugia malayi	Isocitrate dehydrogenase	0.0036	0.05	0.05
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0025	0.0195	0.0293
Toxoplasma gondii	isocitrate dehydrogenase	0.0036	0.05	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0036	0.05	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0144	0.3579	0.3579
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0025	0.0195	0.0368
Schistosoma mansoni	hypothetical protein	0.0117	0.2791	0.4209
Echinococcus granulosus	geminin	0.0205	0.529	1
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.3579	0.5398
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0117	0.2791	0.5276
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0036	0.05	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0025	0.0195	0.0368
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0036	0.05	0.0754
Brugia malayi	MH1 domain containing protein	0.0025	0.0195	0.0195
Brugia malayi	MH2 domain containing protein	0.0025	0.0195	0.0195
Schistosoma mansoni	smad	0.0025	0.0195	0.0293
Schistosoma mansoni	hypothetical protein	0.0252	0.6631	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0368	0.994	0.994
Schistosoma mansoni	tar DNA-binding protein	0.0144	0.3579	0.5398
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0368	0.994	0.994
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0117	0.2791	0.5276
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0036	0.05	0.05
Schistosoma mansoni	hypothetical protein	0.0117	0.2791	0.4209
Echinococcus multilocularis	geminin	0.0205	0.529	1
Brugia malayi	RNA binding protein	0.0144	0.3579	0.3579
Loa Loa (eye worm)	Smad1	0.0025	0.0195	0.0195
Echinococcus multilocularis	tar DNA binding protein	0.0144	0.3579	0.6766
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0036	0.05	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0036	0.05	1
Brugia malayi	MH1 domain containing protein	0.0025	0.0195	0.0195
Loa Loa (eye worm)	MH2 domain-containing protein	0.0025	0.0195	0.0195
Echinococcus granulosus	Smad4	0.0025	0.0195	0.0368
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0036	0.05	0.0945
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0117	0.2791	0.5276

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.9093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1408564

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1293251