TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.43 | Formula: C26H16N4O3
H donors: 2 H acceptors: 4 LogP: 2.78 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(=N)[nH]c(cc1c1cccnc1)c1c(O)ccc2c1oc(=O)cc2c1ccccc1
InChi: 1S/C26H16N4O3/c27-13-20-18(16-7-4-10-29-14-16)11-21(30-26(20)28)24-22(31)9-8-17-19(12-23(32)33-25(17)24)15-5-2-1-3-6-15/h1-12,14,31H,(H2,28,30)
InChiKey: QYIOLCDVSQJNQP-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
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0122	0.0476
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0089	0.0567
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0048	0.021	0.021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0413
Brugia malayi	chromobox protein homolog 3	0.0041	0.0169	0.0658
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0104	0.0104
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0023	0.0047	0.0183
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.2059
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0048	0.021	1
Treponema pallidum	NADH oxidase	0.0031	0.0102	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.0164	0.105
Loa Loa (eye worm)	heterochromatin protein 1	0.0074	0.0384	0.1496
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.0044	0.0883
Schistosoma mansoni	chromobox protein	0.0074	0.0384	0.0384
Toxoplasma gondii	thioredoxin reductase	0.009	0.0492	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0104	0.0064
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0031	0.0102	0.2059
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0048	0.021	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0038	0.0146	0.2957
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0091	0.0496	0.0496
Loa Loa (eye worm)	RNA binding protein	0.0404	0.2565	1
Plasmodium falciparum	glutathione reductase	0.009	0.0492	1
Brugia malayi	RNA binding protein	0.0404	0.2565	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0169	0.0409
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0048	0.021	0.4264
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0044	0.0184	0.0184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0146	0.0932
Plasmodium falciparum	thioredoxin reductase	0.009	0.0492	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0048	0.021	0.082
Trypanosoma cruzi	target of rapamycin kinase 3	0.0038	0.0146	0.2957
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0048	0.021	0.4264
Plasmodium vivax	thioredoxin reductase, putative	0.009	0.0492	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Brugia malayi	TAR-binding protein	0.0404	0.2565	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0038	0.0146	0.2957
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0157	0.0932	0.0932
Trichomonas vaginalis	glutathione reductase, putative	0.0031	0.0102	0.065
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.0102
Brugia malayi	Pre-SET motif family protein	0.0032	0.0104	0.0407
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0384	0.0384
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0384	0.2462
Trichomonas vaginalis	mercuric reductase, putative	0.0031	0.0102	0.065
Trypanosoma brucei	trypanothione reductase	0.009	0.0492	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0104	0.0104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0081	0.0519
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0206	0.1258	0.8837
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0206	0.1258	0.8837
Loa Loa (eye worm)	hypothetical protein	0.005	0.0227	0.0886
Brugia malayi	Thioredoxin reductase	0.009	0.0492	0.1919
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0048	0.021	0.4264
Echinococcus granulosus	tar DNA binding protein	0.0404	0.2565	0.2565
Giardia lamblia	GTOR	0.0048	0.021	1
Plasmodium vivax	SET domain protein, putative	0.0032	0.0104	0.0064
Onchocerca volvulus		0.0044	0.0184	0.0516
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0206	0.1258	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Schistosoma mansoni	tar DNA-binding protein	0.0404	0.2565	0.2565
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.01	0.0636
Echinococcus granulosus	chromobox protein 1	0.0074	0.0384	0.0384
Schistosoma mansoni	tar DNA-binding protein	0.0404	0.2565	0.2565
Trypanosoma cruzi	trypanothione reductase, putative	0.0031	0.0102	0.2059
Schistosoma mansoni	chromobox protein	0.0074	0.0384	0.0384
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0169	0.1081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0083	0.0531
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0384	0.0384
Schistosoma mansoni	tar DNA-binding protein	0.0404	0.2565	0.2565
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.1356	0.5285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0415
Mycobacterium tuberculosis	Probable oxidoreductase	0.0229	0.141	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0146	0.0932
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0048	0.021	0.4264
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0048	0.021	0.4264
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.009	0.0492	0.2985
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0031	0.0102	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Onchocerca volvulus		0.0252	0.1558	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0016	0.0001	0.0001
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0031	0.0102	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0106	0.068
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0016	0.0001	0.0001
Loa Loa (eye worm)	glutathione reductase	0.009	0.0492	0.1919
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0031	0.0102	0.5
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0145	0.0855	0.0855
Brugia malayi	Pre-SET motif family protein	0.0221	0.1356	0.5285
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0104	0.0407
Schistosoma mansoni	tar DNA-binding protein	0.0404	0.2565	0.2565
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0104	0.0104
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0229	0.141	1
Loa Loa (eye worm)	thioredoxin reductase	0.009	0.0492	0.1919
Leishmania major	trypanothione reductase	0.009	0.0492	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0135	0.0135
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0031	0.0102	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0104	0.0104
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.2059
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0122	0.0476
Schistosoma mansoni	hypothetical protein	0.0034	0.0122	0.0122
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0023	0.0047	0.0183
Echinococcus granulosus	thioredoxin glutathione reductase	0.0091	0.0496	0.0496
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0169	0.1081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.021	0.1347
Loa Loa (eye worm)	phosphatidylinositol 3	0.0016	0.0001	0.0002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0129	0.0827
Mycobacterium tuberculosis	Probable reductase	0.0206	0.1258	0.8837
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0031	0.0102	0.0397
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0048	0.021	0.4264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.021	0.1347
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0227	0.0886
Brugia malayi	hypothetical protein	0.0036	0.0135	0.0526
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0031	0.0102	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0033	0.011	0.0428
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0031	0.0102	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0227	0.0886
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.019	0.1215
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.019	0.0553
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0227	0.0886
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.0932	0.0932
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0031	0.0102	0.2059
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0104	0.0104
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.0102
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0031	0.0102	0.5
Schistosoma mansoni	hypothetical protein	0.0145	0.0855	0.0855
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0104	0.0104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0083	0.0531
Brugia malayi	RNA recognition motif domain containing protein	0.0404	0.2565	1
Plasmodium vivax	glutathione reductase, putative	0.009	0.0492	1
Loa Loa (eye worm)	TAR-binding protein	0.0404	0.2565	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0229	0.141	1
Brugia malayi	glutathione reductase	0.009	0.0492	0.1919
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0135	0.0135
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.019	0.1215
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0384	0.2462
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0135	0.0135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0146	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0415
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.0102
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.002	0.0026	0.0513
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0048	0.021	0.021
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0031	0.0102	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0415
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0404	0.2565	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0048	0.021	0.021
Trypanosoma cruzi	trypanothione reductase, putative	0.009	0.0492	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0081	0.0519
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0016	0.0001	0.0002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0413
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0016	0.0001	0.0001
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0229	0.141	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0031	0.0102	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.1558	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0031	0.0102	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.021	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0169	0.0658
Schistosoma mansoni	tar DNA-binding protein	0.0404	0.2565	0.2565
Echinococcus granulosus	chromobox protein 1	0.0074	0.0384	0.0384
Brugia malayi	Heterochromatin protein 1	0.0074	0.0384	0.1496
Mycobacterium tuberculosis	Probable dehydrogenase	0.0206	0.1258	0.8837
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0097	0.0097
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0206	0.1258	0.8837
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0048	0.021	0.082
Schistosoma mansoni	hypothetical protein	0.0036	0.0135	0.0135
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0089	0.0567
Echinococcus multilocularis	tar DNA binding protein	0.0404	0.2565	0.2565
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.0932	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0083	0.0531
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0031	0.0102	0.2059
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0145	0.0855	0.0855
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0036	0.0129	0.0707
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0146	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0146	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0065	0.0415

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 5.15 %	Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 3 hrs relative to control	ChEMBL.	19527932
Activity (functional)	= 5.15 %	Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 4 hrs relative to control	ChEMBL.	19527932
Activity (functional)	= 7.02 %	Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 2 hrs relative to control	ChEMBL.	19527932
Activity (functional)	= 7.49 %	Analgesic activity in mouse assessed as protection against acetic acid-induced writhing at one-tenth of LD50 administered subcutaneously 30 mins before acetic acid challenge measured after 1 hr relative to control	ChEMBL.	19527932
LD50 (ADMET)	= 370 mg Kg-1	Toxicity in sc dosed albino mouse up to 24 hrs	ChEMBL.	19527932

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: CHEMBL573573

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1075648