TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.384 | Formula: C20H20N2O4
H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCNC(=O)c1c(O)c2ccccc2n(c1=O)C
InChi: 1S/C20H20N2O4/c1-22-16-6-4-3-5-15(16)18(23)17(20(22)25)19(24)21-12-11-13-7-9-14(26-2)10-8-13/h3-10,23H,11-12H2,1-2H3,(H,21,24)
InChiKey: QVCOAWWMJVADAP-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	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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
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
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0112	0.1929	0.4168
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0751	0.0751
Toxoplasma gondii	PAN domain-containing protein	0.0022	0.0056	0.0049
Echinococcus multilocularis	smad	0.0034	0.0316	0.064
Brugia malayi	Kringle domain containing protein	0.002	0.0024	0.0024
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0751	0.1591
Echinococcus granulosus	Smad4	0.0034	0.0316	0.064
Brugia malayi	RNA recognition motif domain containing protein	0.0148	0.268	0.268
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0123	0.0216
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.0756	1
Onchocerca volvulus		0.0022	0.0056	0.0074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0751	0.1582
Toxoplasma gondii	PAN domain-containing protein	0.0336	0.6569	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0612	0.1287
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0354	0.6942	0.6942
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0751	0.1582
Loa Loa (eye worm)	PAN domain-containing protein	0.0022	0.0056	0.0056
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0354	0.6942	0.6942
Loa Loa (eye worm)	PAN domain-containing protein	0.0022	0.0056	0.0056
Toxoplasma gondii	microneme protein MIC17C	0.0022	0.0056	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Onchocerca volvulus		0.0233	0.4419	1
Loa Loa (eye worm)	RNA binding protein	0.0148	0.268	0.268
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Toxoplasma gondii	subtilisin SUB12	0.0022	0.0056	0.0049
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0112	0.1929	0.1929
Onchocerca volvulus		0.0022	0.0056	0.0074
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0316	0.0636
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0049	0.0612	0.1287
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0612	0.1287
Toxoplasma gondii	PAN domain-containing protein	0.0022	0.0056	0.0049
Onchocerca volvulus		0.0022	0.0056	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0354	0.6942	0.6942
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0044	0.0044
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.268	0.5777
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0112	0.1929	0.4168
Brugia malayi	Smad1	0.0034	0.0316	0.0316
Brugia malayi	isocitrate dehydrogenase	0.0049	0.0612	0.0612
Leishmania major	hypothetical protein, conserved	0.0055	0.0756	1
Echinococcus granulosus	geminin	0.0205	0.3842	0.8355
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0049	0.0612	0.8039
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0112	0.1929	0.1929
Onchocerca volvulus		0.0022	0.0056	0.0074
Toxoplasma gondii	isocitrate dehydrogenase	0.0049	0.0612	0.0899
Echinococcus multilocularis	geminin	0.0205	0.3842	0.8355
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.0612	0.8039
Onchocerca volvulus		0.0022	0.0056	0.0074
Schistosoma mansoni	Smad4	0.0034	0.0316	0.0636
Echinococcus granulosus	GPCR family 2	0.0112	0.1929	0.4168
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0316	0.064
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0049	0.0612	0.8039
Schistosoma mansoni	smad	0.0034	0.0316	0.0636
Echinococcus multilocularis	tar DNA binding protein	0.0148	0.268	0.5812
Schistosoma mansoni	tyrosine kinase	0.0237	0.4522	0.9784
Toxoplasma gondii	PAN domain-containing protein	0.0022	0.0056	0.0049
Schistosoma mansoni	hypothetical protein	0.0112	0.1929	0.4143
Onchocerca volvulus		0.0022	0.0056	0.0074
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0123	0.0216
Brugia malayi	MH2 domain containing protein	0.0034	0.0316	0.0316
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0112	0.1929	0.4168
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0316	0.064
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Toxoplasma gondii	PAN domain-containing protein	0.0022	0.0056	0.0049
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0112	0.1929	0.4143
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0316	0.0636
Schistosoma mansoni	hypothetical protein	0.0205	0.3842	0.8305
Onchocerca volvulus		0.0022	0.0056	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0756	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0502	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0112	0.1929	0.1929
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.0756	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0756	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0098	0.1641	0.1641
Loa Loa (eye worm)	pax transcription factor protein 2	0.0233	0.4419	0.4419
Onchocerca volvulus		0.0022	0.0056	0.0074
Onchocerca volvulus		0.0022	0.0056	0.0074
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0612	0.1287
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0049	0.0612	0.0612
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.268	0.5777
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0354	0.6942	0.6942
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0756	0.0756
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0049	0.0612	0.8039
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0756	1
Toxoplasma gondii	hypothetical protein	0.0022	0.0056	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0091	0.15	0.15
Onchocerca volvulus		0.0022	0.0056	0.0074
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0098	0.1641	0.3538
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1929	0.1929
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0148	0.268	0.268
Brugia malayi	Tyrosine-protein kinase abl-1	0.0146	0.2631	0.2631
Toxoplasma gondii	microneme protein MIC17A	0.0022	0.0056	0.0049
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.268	0.5777
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	PAN domain-containing protein	0.0022	0.0056	0.0056
Toxoplasma gondii	isocitrate dehydrogenase	0.0049	0.0612	0.0899
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.268	0.5777
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0022	0.0056	0.0049
Schistosoma mansoni	hypothetical protein	0.0112	0.1929	0.4143
Loa Loa (eye worm)	PAN domain-containing protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0241	0.4594	1
Echinococcus multilocularis	Smad4	0.0034	0.0316	0.064
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0049	0.0612	0.1287
Echinococcus granulosus	smad	0.0034	0.0316	0.064
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0316	0.0636
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.0756	0.1118
Schistosoma mansoni	hypothetical protein	0.0242	0.4621	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3842	0.8305
Brugia malayi	hypothetical protein	0.0036	0.0349	0.0349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0751	0.1582
Brugia malayi	latrophilin 2 splice variant baaae	0.0242	0.4621	0.4621
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0751	0.1591
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0316	0.0636
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0022	0.0056	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	TK/ABL protein kinase	0.0241	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0242	0.4621	0.4621
Brugia malayi	TAR-binding protein	0.0148	0.268	0.268
Brugia malayi	Pax transcription factor protein 2	0.0233	0.4419	0.4419
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0316	0.064
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.0612	0.8039
Brugia malayi	RNA binding protein	0.0148	0.268	0.268
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.268	0.5777
Echinococcus multilocularis	isocitrate dehydrogenase	0.0049	0.0612	0.1287
Onchocerca volvulus		0.0022	0.0056	0.0074
Brugia malayi	MH1 domain containing protein	0.0034	0.0316	0.0316
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0049	0.0612	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0148	0.268	0.268
Toxoplasma gondii	microneme protein MIC17B	0.0022	0.0056	0.0049
Toxoplasma gondii	microneme protein, putative	0.0022	0.0056	0.0049
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0316	0.064
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0751	0.0751
Brugia malayi	Isocitrate dehydrogenase	0.0049	0.0612	0.0612
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0756	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0049	0.0612	0.1279
Loa Loa (eye worm)	hypothetical protein	0.002	0.0024	0.0024
Toxoplasma gondii	PAN domain-containing protein	0.0336	0.6569	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0112	0.1929	0.4168
Schistosoma mansoni	hypothetical protein	0.0112	0.1929	0.4143
Echinococcus granulosus	tar DNA binding protein	0.0148	0.268	0.5812
Brugia malayi	MH1 domain containing protein	0.0034	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0025	0.0123	0.0215
Echinococcus multilocularis	GPCR, family 2	0.0112	0.1929	0.4168
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0751	0.1591
Brugia malayi	hypothetical protein	0.0055	0.0756	0.0756
Loa Loa (eye worm)	Smad1	0.0034	0.0316	0.0316
Toxoplasma gondii	microneme protein MIC4	0.0022	0.0056	0.0049
Brugia malayi	PAN domain containing protein	0.0022	0.0056	0.0056
Loa Loa (eye worm)	PAN domain-containing protein	0.0022	0.0056	0.0056
Toxoplasma gondii	hypothetical protein	0.0022	0.0056	0.0049
Loa Loa (eye worm)	transcription factor SMAD2	0.0502	1	1
Brugia malayi	MH2 domain containing protein	0.0034	0.0316	0.0316
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0056	0.0056
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0751	0.1591
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0241	0.4594	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 150 uM	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]	ChEMBL.	No reference
Potency (functional)	7.9433 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)	16.3601 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)	50.1187 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

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: CHEMBL1511594

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 1380779