TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.383 | Formula: C20H19N3O4
H donors: 3 H acceptors: 4 LogP: 3.53 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(c2c1cccc2)O
InChi: 1S/C20H19N3O4/c1-2-12-23-15-11-7-6-10-14(15)17(24)16(20(23)27)19(26)22-21-18(25)13-8-4-3-5-9-13/h3-11,24H,2,12H2,1H3,(H,21,25)(H,22,26)
InChiKey: YNYVSTFFLOZFSR-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0157	0.2762	0.2707
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0157	0.2762	0.2494
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0157	0.2762	0.2707
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0157	0.2762	0.2494
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0157	0.2762	0.2494
Entamoeba histolytica	protein kinase domain containing protein	0.0527	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0083	0.131	0.131
Loa Loa (eye worm)	nuclear hormone receptor	0.0074	0.1136	0.1136
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0037	0.0412	0.0339
Entamoeba histolytica	protein kinase , putative	0.0527	1	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0157	0.2762	0.2494
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0074	0.1136	0.0808
Loa Loa (eye worm)	DR-78	0.0074	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Brugia malayi	nuclear receptor RXR	0.0083	0.131	0.1244
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0074	0.1136	0.0808
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0157	0.2762	0.2494
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Schistosoma mansoni	nuclear hormone receptor	0.0157	0.2762	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0157	0.2762	0.2494
Loa Loa (eye worm)	hypothetical protein	0.0083	0.131	0.131
Loa Loa (eye worm)	hypothetical protein	0.0083	0.131	0.131
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0157	0.2762	0.2762
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0083	0.131	0.1244
Entamoeba histolytica	protein kinase, putative	0.0527	1	0.5
Brugia malayi	hypothetical protein	0.0146	0.2549	0.2492
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0083	0.131	0.0989
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0157	0.2762	0.2494
Trypanosoma brucei	aurora B kinase	0.0527	1	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0074	0.1136	0.0808
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0083	0.131	0.1244
Brugia malayi	serine/threonine-protein kinase 6	0.0527	1	1
Loa Loa (eye worm)	AUR protein kinase	0.0527	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0157	0.2762	0.2494
Brugia malayi	hypothetical protein	0.0074	0.1136	0.1069
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.2762	0.2707
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0157	0.2762	0.2494
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0157	0.2762	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0673	0.0673
Brugia malayi	Nuclear hormone receptor-like 1	0.0157	0.2762	0.2707
Brugia malayi	Steroid receptor seven-up type 2	0.0157	0.2762	0.2707
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0157	0.2762	0.2707
Schistosoma mansoni	coup transcription factor	0.0157	0.2762	0.2707
Schistosoma mansoni	retinoic acid receptor RXR	0.0157	0.2762	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0074	0.1136	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Entamoeba histolytica	protein kinase, putative	0.0527	1	0.5
Toxoplasma gondii	aurora kinase	0.0527	1	0.5
Echinococcus multilocularis	aurora kinase A	0.0527	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0157	0.2762	0.2707
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0157	0.2762	0.2707
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0157	0.2762	0.2762
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0157	0.2762	0.2762
Brugia malayi	photoreceptor-specific nuclear receptor	0.0157	0.2762	0.2707
Brugia malayi	nuclear hormone receptor	0.0074	0.1136	0.1069
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0157	0.2762	0.2707
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0157	0.2762	0.2707
Brugia malayi	orphan nuclear receptor NR2E1	0.0074	0.1136	0.1069
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0157	0.2762	0.2494
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0074	0.1136	0.1069
Onchocerca volvulus	Bile acid receptor homolog	0.0157	0.2762	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Brugia malayi	tailless protein	0.0074	0.1136	0.1069
Brugia malayi	hypothetical protein	0.0074	0.1136	0.1069
Schistosoma mansoni	nuclear receptor	0.0074	0.1136	0.1069
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0157	0.2762	0.2762
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0157	0.2762	0.2494
Loa Loa (eye worm)	hypothetical protein	0.0146	0.2549	0.2549
Echinococcus granulosus	ecdysone induced protein 78C	0.0157	0.2762	0.2494
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Brugia malayi	nuclear receptor RXR	0.0074	0.1136	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0074	0.1136	0.0808
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0074	0.1136	0.0808
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0527	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0157	0.2762	0.2494
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0157	0.2762	0.2707
Brugia malayi	ecdysone receptor	0.0074	0.1136	0.1069
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0527	1	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0041	0.0487	0.0415
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0051	0.0673	0.0328
Schistosoma mansoni	nuclear hormone receptor	0.0074	0.1136	0.1069
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0157	0.2762	0.2707
Brugia malayi	nuclear hormone receptor	0.0157	0.2762	0.2707
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0157	0.2762	0.2494
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0157	0.2762	0.2494
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0157	0.2762	0.2762
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0074	0.1136	0.1069
Brugia malayi	hypothetical protein	0.0083	0.131	0.1244
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Echinococcus multilocularis	nuclear receptor nhr 48	0.0074	0.1136	0.0808
Onchocerca volvulus	Protein ultraspiracle homolog	0.0157	0.2762	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0157	0.2762	0.2707
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0157	0.2762	0.2707
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0074	0.1136	0.1069
Echinococcus granulosus	FTZ F1 alpha	0.0157	0.2762	0.2494
Loa Loa (eye worm)	hypothetical protein	0.0083	0.131	0.131
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0074	0.1136	0.1069
Trichomonas vaginalis	AGC family protein kinase	0.0527	1	0.5
Schistosoma mansoni	nuclear receptor nhr-48	0.0074	0.1136	0.1069
Echinococcus multilocularis	FTZ F1 alpha	0.0157	0.2762	0.2494
Brugia malayi	nuclear receptor NHR-88	0.0157	0.2762	0.2707
Brugia malayi	nuclear receptor NHR-88	0.0074	0.1136	0.1069
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0074	0.1136	0.1136
Schistosoma mansoni	protein kinase	0.0527	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0074	0.1136	0.0808
Loa Loa (eye worm)	steroid hormone receptor	0.0157	0.2762	0.2762
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0157	0.2762	0.2762
Brugia malayi	ecdysteroid receptor	0.0157	0.2762	0.2707
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0157	0.2762	0.2707
Trichomonas vaginalis	AGC family protein kinase	0.0527	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0074	0.1136	0.0808
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0157	0.2762	0.2707
Echinococcus granulosus	aurora kinase A	0.0527	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.131	0.1244
Brugia malayi	nuclear receptor NHR-67	0.0074	0.1136	0.1069
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0527	1	0.5
Schistosoma mansoni	nuclear receptor	0.0074	0.1136	0.1069
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0083	0.131	0.0989
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0074	0.1136	0.0808
Trichomonas vaginalis	AGC family protein kinase	0.0527	1	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0157	0.2762	0.2707
Echinococcus granulosus	thyroid hormone receptor alpha	0.0074	0.1136	0.0808
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0527	1	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0074	0.1136	0.1069
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0527	1	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0527	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0157	0.2762	0.2494
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0157	0.2762	0.2707
Brugia malayi	conserved hypotetical protein	0.0074	0.1136	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Brugia malayi	steroid hormone receptor	0.0157	0.2762	0.2707
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1947	0.1947
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0157	0.2762	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Trichomonas vaginalis	AGC family protein kinase	0.0527	1	0.5
Brugia malayi	hypothetical protein	0.0083	0.131	0.1244
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.2762	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Loa Loa (eye worm)	AUR protein kinase	0.0527	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.131	0.131
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0157	0.2762	0.2762
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0074	0.1136	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Giardia lamblia	Aurora kinase	0.0527	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0157	0.2762	1
Loa Loa (eye worm)	glutamate receptor	0.0041	0.0487	0.0487
Schistosoma mansoni	RAR-like nuclear receptor	0.0157	0.2762	0.2707
Brugia malayi	serine/threonine kinase 12	0.0527	1	1
Onchocerca volvulus		0.0146	0.2549	0.8686
Onchocerca volvulus		0.0157	0.2762	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0083	0.131	0.131
Leishmania major	protein kinase, putative	0.0527	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Schistosoma mansoni	metabotropic glutamate receptor	0.0034	0.0357	0.0283
Schistosoma mansoni	zinc finger protein	0.0074	0.1136	0.1069
Brugia malayi	Nuclear hormone receptor E75	0.0074	0.1136	0.1069
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0051	0.0673	0.0328
Brugia malayi	MH2 domain containing protein	0.0116	0.1947	0.1886
Brugia malayi	nuclear hormone receptor family member odr-7	0.0074	0.1136	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2762	0.2762
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0527	1	0.5
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0074	0.1136	0.1136
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0527	1	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1947	0.1947
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0047	0.0597	0.0526
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.131	0.1244
Brugia malayi	Nuclear hormone receptor E75	0.0074	0.1136	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1136	0.1136
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0157	0.2762	0.2707
Trypanosoma cruzi	aurora B kinase, putative	0.0527	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0157	0.2762	0.2707
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0157	0.2762	0.2707
Loa Loa (eye worm)	AUR protein kinase	0.0527	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 66 uM	Inhibition of HIV1 integrase strand transfer activity	ChEMBL.	17502148
IC50 (binding)	= 66 uM	Inhibition of HIV1 integrase strand transfer activity	ChEMBL.	17502148
IC50 (binding)	= 100 uM	Inhibition of HIV1 integrase 3'-end processing activity	ChEMBL.	17502148
IC50 (binding)	= 100 uM	Inhibition of HIV1 integrase 3'-end processing activity	ChEMBL.	17502148

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: CHEMBL239056

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 452096