TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.39 | Formula: C22H18N2O3
H donors: 2 H acceptors: 2 LogP: 4.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccccc1/C(=N/Nc1ccccc1)/CC1C(=O)Oc2c1cccc2
InChi: 1S/C22H18N2O3/c25-20-12-6-4-11-17(20)19(24-23-15-8-2-1-3-9-15)14-18-16-10-5-7-13-21(16)27-22(18)26/h1-13,18,23,25H,14H2/b24-19+
InChiKey: WUJJORNPCJIZED-LYBHJNIJSA-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
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.3261	0.3261
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.3261	0.354
Toxoplasma gondii	exonuclease III APE	0.0021	0.9213	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.3261	0.3261
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.4565	0.4565
Brugia malayi	Plexin repeat family protein	0.0019	0.7887	0.7887
Schistosoma mansoni	semaphorin 5-related	0.0008	0.1169	0.1269
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.9213	0.9213
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.3261	0.3261
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Onchocerca volvulus		0.0011	0.3261	0.3114
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.3261	0.3261
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.3261	0.3261
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.9213	1
Onchocerca volvulus		0.0019	0.7887	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.3261	0.354
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.3261	0.3261
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.3261	0.354
Schistosoma mansoni	hypothetical protein	0.0011	0.3065	0.3327
Echinococcus granulosus	plexin a4	0.0022	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.3261	0.3114
Schistosoma mansoni	hypothetical protein	0.0008	0.1169	0.1269
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.3261	0.3261
Schistosoma mansoni	plexin	0.0019	0.7887	0.8561
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.3261	0.3261
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.3261	0.3261
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.4565	0.4565
Brugia malayi	nuclear hormone receptor	0.0011	0.3261	0.3261
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.3261	0.3261
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.3261	0.354
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.9213	0.5
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.3261	0.3261
Echinococcus multilocularis	plexin a4	0.0022	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.3261	0.3261
Schistosoma mansoni	plexin	0.0011	0.3065	0.3327
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.3261	0.354
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	plexin A	0.0022	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.3261	0.3261
Brugia malayi	hypothetical protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.3261	0.3261
Loa Loa (eye worm)	hypothetical protein	0.001	0.2201	0.2201
Schistosoma mansoni	coup transcription factor	0.0011	0.3261	0.354
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.3261	0.3261
Echinococcus multilocularis	semaphorin 5B	0.0008	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.9213	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.9213	0.9213
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.3261	0.3261
Brugia malayi	Sema domain containing protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Brugia malayi	nuclear receptor NHR-88	0.0011	0.3261	0.3261
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.9213	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.9213	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.3261	0.3261
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.3261	0.3261
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.3261	0.354
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3065	0.3065
Loa Loa (eye worm)	sema domain-containing protein	0.0008	0.1169	0.1169
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.3261	0.3261
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.3261	0.3261
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.3261	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.9213	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.3261	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.3261	0.3261
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.3261	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0019	0.7887	0.7887
Brugia malayi	hypothetical protein	0.0008	0.1169	0.1169
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.3261	0.354
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.3261	0.3261
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.3261	0.3261
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.3261	0.354
Loa Loa (eye worm)	sema domain-containing protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.4565	0.4565
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.3261	0.354
Schistosoma mansoni	ap endonuclease	0.0021	0.9213	1
Schistosoma mansoni	hypothetical protein	0.0008	0.1169	0.1269
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.3261	0.3261
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.3261	0.3261
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.3261	0.3261
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.3261	0.3114
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.3261	0.3261
Echinococcus granulosus	semaphorin 5B	0.0008	0.1169	0.1169
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.3261	0.3261
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.3261	0.3261
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.9213	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.3261	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0008	0.1169	0.1169
Brugia malayi	Sema domain containing protein	0.0008	0.1169	0.1169
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.3261	0.3261
Brugia malayi	Cytochrome P450 family protein	0.0014	0.4565	0.4565
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.3261	0.3261
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.3261	0.354
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.3261	0.354
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Schistosoma mansoni	ap endonuclease	0.0021	0.9213	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.9213	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.9213	0.9213
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.3261	0.3261
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.9213	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.3261	0.3261
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.9213	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.3261	0.3261
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.3261	0.3261
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.3261	0.3261
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.3261	0.354
Echinococcus granulosus	semaphorin 1A	0.0008	0.1169	0.1169
Brugia malayi	steroid hormone receptor	0.0011	0.3261	0.3261
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.9213	0.9213
Brugia malayi	Cytochrome P450 family protein	0.0014	0.4565	0.4565
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.3261	0.3261
Echinococcus multilocularis	hypothetical protein	0.0008	0.1169	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0011	0.3261	0.3261
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.3261	0.3114
Brugia malayi	ecdysteroid receptor	0.0011	0.3261	0.3261
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.3261	0.3261

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.781	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.654	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.633	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.592	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.47	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.466	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.39	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.384	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.377	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.352	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.276	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL1970201

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 1612785