TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.375 | Formula: C22H17NO4
H donors: 2 H acceptors: 4 LogP: 4.85 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c(cc2n1ccc(c2)C(=O)O)c1ccccc1)c1ccccc1.O
InChi: 1S/C22H15NO3.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)14-18-13-17(22(25)26)11-12-23(18)20;/h1-14H,(H,25,26);1H2
InChiKey: KEQDACGKADRZRK-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
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	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 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0078	0.1353	0.1353
Brugia malayi	Nuclear hormone receptor-like 1	0.01	0.2503	0.2503
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.01	0.2503	0.2503
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.019	0.7174	0.8836
Brugia malayi	nuclear receptor NHR-88	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Brugia malayi	ecdysteroid receptor	0.019	0.7174	0.7174
Echinococcus granulosus	geminin	0.0205	0.7948	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.019	0.7174	0.7174
Schistosoma mansoni	nuclear hormone receptor	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Onchocerca volvulus		0.019	0.7174	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.019	0.7174	0.8836
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.01	0.2503	0.1812
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.01	0.2503	0.2503
Brugia malayi	tailless protein	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Brugia malayi	nuclear receptor NHR-88	0.019	0.7174	0.7174
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.019	0.7174	0.7174
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.009	0.1943	0.0969
Brugia malayi	Carboxylesterase family protein	0.0078	0.1353	0.1353
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.019	0.7174	0.8836
Brugia malayi	Steroid receptor seven-up type 2	0.019	0.7174	0.7174
Brugia malayi	nuclear hormone receptor family member odr-7	0.009	0.1943	0.1943
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.019	0.7174	0.8836
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.019	0.7174	0.8836
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.019	0.7174	0.8836
Schistosoma mansoni	hypothetical protein	0.0205	0.7948	1
Loa Loa (eye worm)	RNA binding protein	0.0077	0.1298	0.1298
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.009	0.1943	0.0969
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Echinococcus multilocularis	acetylcholinesterase	0.0078	0.1353	0.0083
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.01	0.2503	0.1812
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.019	0.7174	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.019	0.7174	0.7174
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.019	0.7174	0.7174
Schistosoma mansoni	zinc finger protein	0.009	0.1943	0.0969
Brugia malayi	nuclear hormone receptor	0.009	0.1943	0.1943
Brugia malayi	nuclear receptor NHR-67	0.009	0.1943	0.1943
Schistosoma mansoni	nuclear receptor nhr-48	0.009	0.1943	0.0969
Loa Loa (eye worm)	steroid hormone receptor	0.019	0.7174	0.7174
Brugia malayi	conserved hypotetical protein	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Brugia malayi	photoreceptor-specific nuclear receptor	0.019	0.7174	0.7174
Schistosoma mansoni	hypothetical protein	0.0205	0.7948	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.019	0.7174	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.019	0.7174	0.8836
Echinococcus multilocularis	nuclear receptor nhr 48	0.009	0.1943	0.0969
Brugia malayi	Nuclear hormone receptor-like 1	0.019	0.7174	0.7174
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.019	0.7174	0.7174
Brugia malayi	steroid hormone receptor	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Echinococcus granulosus	acetylcholinesterase	0.0078	0.1353	0.0083
Schistosoma mansoni	nuclear hormone receptor	0.009	0.1943	0.0969
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.019	0.7174	0.8836
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.009	0.1943	0.1943
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Brugia malayi	hypothetical protein	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Brugia malayi	Nuclear hormone receptor E75	0.009	0.1943	0.1943
Echinococcus multilocularis	FTZ F1 alpha	0.019	0.7174	0.8836
Brugia malayi	Nuclear hormone receptor-like 1	0.01	0.2503	0.2503
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.019	0.7174	0.7174
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.019	0.7174	0.7174
Brugia malayi	Nuclear hormone receptor E75	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.019	0.7174	0.8836
Echinococcus granulosus	FTZ F1 alpha	0.019	0.7174	0.8836
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.009	0.1943	0.1943
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Brugia malayi	Carboxylesterase family protein	0.0078	0.1353	0.1353
Loa Loa (eye worm)	hypothetical protein	0.01	0.2503	0.2503
Brugia malayi	TAR-binding protein	0.0077	0.1298	0.1298
Brugia malayi	orphan nuclear receptor NR2E1	0.009	0.1943	0.1943
Schistosoma mansoni	thyroid hormone receptor	0.019	0.7174	0.8836
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.019	0.7174	0.8836
Echinococcus granulosus	ecdysone induced protein 78C	0.019	0.7174	0.8836
Loa Loa (eye worm)	TAR-binding protein	0.0077	0.1298	0.1298
Loa Loa (eye worm)	nuclear hormone receptor	0.009	0.1943	0.1943
Loa Loa (eye worm)	acetylcholinesterase 1	0.0078	0.1353	0.1353
Echinococcus granulosus	Nuclear hormone receptor HR96	0.009	0.1943	0.0969
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.009	0.1943	0.0969
Echinococcus multilocularis	ecdysone induced protein 78C	0.019	0.7174	0.8836
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.019	0.7174	0.8836
Schistosoma mansoni	RAR-like nuclear receptor	0.019	0.7174	0.8836
Echinococcus multilocularis	carboxylesterase 5A	0.0078	0.1353	0.0083
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.019	0.7174	0.7174
Loa Loa (eye worm)	DR-78	0.009	0.1943	0.1943
Schistosoma mansoni	retinoic acid receptor RXR	0.019	0.7174	0.8836
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Schistosoma mansoni	steroid hormone receptor ad4bp	0.019	0.7174	0.8836
Brugia malayi	RNA binding protein	0.0077	0.1298	0.1298
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.01	0.2503	0.2503
Loa Loa (eye worm)	nuclear receptor NHR-67	0.009	0.1943	0.1943
Schistosoma mansoni	nuclear hormone receptor	0.009	0.1943	0.0969
Echinococcus granulosus	carboxylesterase 5A	0.0078	0.1353	0.0083
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.009	0.1943	0.0969
Echinococcus granulosus	thyroid hormone receptor alpha	0.009	0.1943	0.0969
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1353	0.0083
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.019	0.7174	0.7174
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.019	0.7174	0.7174
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.009	0.1943	0.0969
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.009	0.1943	0.1943
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.019	0.7174	0.7174
Brugia malayi	nuclear receptor RXR	0.01	0.2503	0.2503
Brugia malayi	ecdysone receptor	0.009	0.1943	0.1943
Brugia malayi	hypothetical protein	0.01	0.2503	0.2503
Loa Loa (eye worm)	hypothetical protein	0.01	0.2503	0.2503
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0244	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0077	0.1298	0.1298
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Brugia malayi	nuclear receptor RXR	0.009	0.1943	0.1943
Brugia malayi	nuclear hormone receptor family member nhr-6	0.009	0.1943	0.1943
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.01	0.2503	0.1812
Brugia malayi	hypothetical protein	0.01	0.2503	0.2503
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.019	0.7174	0.7174
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1353	0.1353
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.019	0.7174	0.7174
Echinococcus granulosus	nuclear receptor nhr 48	0.009	0.1943	0.0969
Brugia malayi	hypothetical protein	0.009	0.1943	0.1943
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.019	0.7174	0.8836
Brugia malayi	nuclear hormone receptor	0.019	0.7174	0.7174
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.009	0.1943	0.0969
Echinococcus multilocularis	thyroid hormone receptor alpha	0.019	0.7174	0.8836
Schistosoma mansoni	nuclear receptor	0.009	0.1943	0.0969
Echinococcus granulosus	Nuclear hormone receptor HR96	0.009	0.1943	0.0969
Echinococcus multilocularis	geminin	0.0205	0.7948	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.01	0.2503	0.1812
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.019	0.7174	0.7174
Schistosoma mansoni	thyroid hormone receptor	0.019	0.7174	0.8836
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.009	0.1943	0.0969
Echinococcus multilocularis	acetylcholinesterase	0.0078	0.1353	0.0083
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1353	0.1353
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.009	0.1943	0.0969
Onchocerca volvulus	Bile acid receptor homolog	0.019	0.7174	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.019	0.7174	0.8836
Loa Loa (eye worm)	hypothetical protein	0.019	0.7174	0.7174
Brugia malayi	RNA recognition motif domain containing protein	0.0077	0.1298	0.1298
Loa Loa (eye worm)	hypothetical protein	0.01	0.2503	0.2503
Schistosoma mansoni	coup transcription factor	0.019	0.7174	0.8836
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.019	0.7174	0.7174
Schistosoma mansoni	nuclear receptor	0.009	0.1943	0.0969
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.009	0.1943	0.0969
Echinococcus granulosus	acetylcholinesterase	0.0078	0.1353	0.0083

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5012 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.1095 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	39.8107 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1497069

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 1366007