TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 275.305 | Formula: C17H13N3O
H donors: 2 H acceptors: 3 LogP: 3.03 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=C(/Cc1ccccc1)\O)/c1nc2c([nH]1)cccc2
InChi: 1S/C17H13N3O/c18-11-13(16(21)10-12-6-2-1-3-7-12)17-19-14-8-4-5-9-15(14)20-17/h1-9,21H,10H2,(H,19,20)/b16-13+
InChiKey: PGVUSPKHZGDORP-DTQAZKPQSA-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
Mus musculus	RAR-related orphan receptor gamma	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.027	0.0392
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2332	0.2332
Brugia malayi	steroid hormone receptor	0.0012	0.027	0.0392
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.027	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.1994	0.1994
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.027	0.027
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.027	0.027
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2586	0.3755
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.027	0.027
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.027	0.027
Brugia malayi	hypothetical protein	0.0039	0.1994	0.2895
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2332	0.3385
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.027	0.027
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.027	0.027
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0474	0.0474
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.027	0.027
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3418	0.3418
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.1994	0.1994
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.027	0.027
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.027	0.027
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.027	0.027
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.027	0.0392
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3418	0.3418
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2332	0.2332
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2586	0.3755
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2332	0.2332
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.6888	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Brugia malayi	ecdysteroid receptor	0.0012	0.027	0.0392
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0474	0.0688
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0474	0.0474
Echinococcus granulosus	tar DNA binding protein	0.0062	0.3418	0.3418
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.027	0.027
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.027	0.0392
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.027	0.0392
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2332	0.2332
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.027	0.0392
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.027	0.027
Entamoeba histolytica	hypothetical protein	0.0039	0.1994	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1609	0.2336
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3418	0.3418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.6888	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.1994	0.1994
Brugia malayi	RNA binding protein	0.0062	0.3418	0.4963
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.027	0.0392
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2332	0.3385
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.027	0.027
Schistosoma mansoni	coup transcription factor	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.027	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.027	0.027
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.027	0.0392
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.027	0.027
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.027	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3418	0.3418
Entamoeba histolytica	hypothetical protein	0.0039	0.1994	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.027	0.027
Echinococcus multilocularis	geminin	0.0166	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.027	0.027
Brugia malayi	nuclear receptor NHR-88	0.0012	0.027	0.0392
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.027	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Schistosoma mansoni	hypothetical protein	0.0033	0.1609	0.1609
Onchocerca volvulus		0.0012	0.027	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.027	0.0392
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.027	0.0392
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1609	0.2336
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.027	0.027
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0474	0.0688
Brugia malayi	MH2 domain containing protein	0.0117	0.6888	1
Brugia malayi	TAR-binding protein	0.0062	0.3418	0.4963
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.027	0.0392
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0474	0.0474
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.3418	0.3418
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.027	0.0392
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2332	0.2332
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.027	0.027
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.027	0.0392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.027	0.0392
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.027	0.027
Brugia malayi	nuclear hormone receptor	0.0012	0.027	0.0392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.027	0.0392
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.027	0.0392
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.027	0.027
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.027	0.027
Schistosoma mansoni	hypothetical protein	0.0039	0.1994	0.1994
Entamoeba histolytica	hypothetical protein	0.0039	0.1994	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0474	0.0474
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.027	0.0392
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.027	0.027
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.3418	0.4963
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2586	0.3755
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0474	0.0688
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.027	0.0392
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0474	0.0474
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0474	0.0688
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.3418	0.4963
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.027	0.0392
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.027	0.027
Echinococcus granulosus	GPCR family 2	0.0015	0.0474	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.027	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0012	0.027	0.0392
Loa Loa (eye worm)	RNA binding protein	0.0062	0.3418	0.4963
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2332	0.2332
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2332	0.2332
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.027	0.0392
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.3418	0.4963
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.027	0.027
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.027	0.027
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2586	0.3755
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.027	0.0392
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3418	0.3418
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.027	0.027
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.027	0.0392
Entamoeba histolytica	hypothetical protein	0.0039	0.1994	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.027	0.0392

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.0795 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	29.0929 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)	32.6427 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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1369804

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 1226598