TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.391 | Formula: C21H17N5O4
H donors: 2 H acceptors: 4 LogP: 3.23 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1n1c(cn2c1nc1c2c(=O)[nH]c(=O)n1C)c1ccccc1O
InChi: 1S/C21H17N5O4/c1-24-18-17(19(28)23-21(24)29)25-11-14(12-7-3-5-9-15(12)27)26(20(25)22-18)13-8-4-6-10-16(13)30-2/h3-11,27H,1-2H3,(H,23,28,29)
InChiKey: PGTBXJHDDHEWEA-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
Trypanosoma cruzi	histone deacetylase, putative	0.0033	0.0165	0.4067
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0241	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0758	0.6865
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0241	0.02
Schistosoma mansoni	hypothetical protein	0.0111	0.0848	0.4053
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0241	0.0419
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0135	0.1053	0.2501
Toxoplasma gondii	ABC1 family protein	0.0041	0.0241	0.6585
Echinococcus multilocularis	Protein lozenge	0.006	0.0399	0.08
Toxoplasma gondii	histone deacetylase HDAC1	0.0033	0.0165	0.4067
Plasmodium falciparum	glutathione reductase	0.0053	0.0344	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0241	0.02
Brugia malayi	RNA recognition motif domain containing protein	0.0138	0.1084	0.2708
Trypanosoma cruzi	transcription factor btf3, putative	0.0023	0.0082	0.1299
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0241	1
Entamoeba histolytica	hypothetical protein	0.0065	0.0446	0.2045
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0025	0.01	0.0249
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0081	0.059	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0033	0.0166	0.0416
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0241	0.0602
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0758	0.6865
Echinococcus multilocularis	histone deacetylase 7	0.0033	0.0165	0.0275
Trypanosoma cruzi	DNA repair protein, putative	0.0022	0.0072	0.0969
Brugia malayi	RNA binding protein	0.0138	0.1084	0.2708
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.0344	0.0677
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.0344	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0166	0.0229
Brugia malayi	hypothetical protein	0.0474	0.4003	1
Trypanosoma brucei	histone deacetylase, putative	0.0033	0.0165	0.4067
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0082	0.1972
Echinococcus granulosus	histone deacetylase 6	0.0033	0.0165	0.1178
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0082	0.1972
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0264	0.2174	0.2141
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0082	0.1972
Trypanosoma brucei	trypanothione reductase	0.0053	0.0344	1
Leishmania major	basic transcription factor 3a, putative	0.0023	0.0082	0.1299
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0121	0.0936	0.0897
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0138	0.1084	0.2566
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0241	0.02
Leishmania major	trypanothione reductase	0.0053	0.0344	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0025	0.01	0.0059
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0121	0.0936	0.2139
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0121	0.0936	0.0897
Echinococcus granulosus	histone deacetylase 7	0.0033	0.0165	0.1178
Loa Loa (eye worm)	ICD-1 protein	0.0023	0.0082	0.0013
Brugia malayi	Fli-1 protein	0.0247	0.2029	0.5069
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0241	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0033	0.0166	0.0416
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0025	0.01	0.19
Loa Loa (eye worm)	runx1	0.006	0.0399	0.0822
Chlamydia trachomatis	recombinase RecA	0.0071	0.0497	1
Schistosoma mansoni	histone deacetylase 4 5	0.0033	0.0165	0.0618
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0101	0.0758	0.1734
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0758	0.3599
Trypanosoma cruzi	DNA repair protein, putative	0.0022	0.0072	0.0969
Toxoplasma gondii	thioredoxin reductase	0.0053	0.0344	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0025	0.01	0.0289
Echinococcus granulosus	tar DNA binding protein	0.0138	0.1084	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0025	0.01	0.19
Echinococcus granulosus	GA binding protein alpha chain	0.0081	0.059	0.5252
Plasmodium falciparum	thioredoxin reductase	0.0053	0.0344	1
Echinococcus multilocularis	histone deacetylase 6	0.0033	0.0165	0.0275
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0025	0.01	0.19
Brugia malayi	Thioredoxin reductase	0.0053	0.0344	0.086
Plasmodium vivax	basic transcription factor 3b, putative	0.0023	0.0082	0.1299
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0025	0.01	0.19
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0121	0.0936	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0165	0.0226
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0241	0.02
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.1084	0.5243
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0025	0.01	0.0129
Plasmodium vivax	glutathione reductase, putative	0.0053	0.0344	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0241	0.02
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0135	0.1053	0.1015
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0135	0.1053	0.1015
Echinococcus multilocularis	GA binding protein alpha chain	0.0081	0.059	0.1227
Mycobacterium leprae	Conserved hypothetical protein	0.0415	0.3488	1
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0241	0.02
Schistosoma mansoni	hypothetical protein	0.0111	0.0848	0.4053
Echinococcus multilocularis	histone deacetylase 6	0.0033	0.0165	0.0275
Brugia malayi	TAR-binding protein	0.0138	0.1084	0.2708
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0065	0.0446	0.2045
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0241	0.4369
Loa Loa (eye worm)	hypothetical protein	0.0474	0.4003	1
Plasmodium falciparum	histone deacetylase 2	0.0033	0.0165	0.4067
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0241	0.0445
Plasmodium vivax	histone deacetylase, putative	0.0033	0.0165	0.4067
Leishmania major	hypothetical protein, conserved	0.0041	0.0241	0.6585
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0101	0.0758	0.1892
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0241	0.4369
Leishmania major	histone deacetylase, putative	0.0033	0.0165	0.4067
Brugia malayi	beta-lactamase family protein	0.0041	0.0241	0.0602
Brugia malayi	Histone deacetylase family protein	0.0033	0.0165	0.0413
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0025	0.01	0.0102
Echinococcus granulosus	geminin	0.0111	0.0848	0.7731
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0241	0.02
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0758	0.3599
Trypanosoma brucei	transcription factor BTF3, putative	0.0023	0.0082	0.1299
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0474	0.4003	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0025	0.01	0.19
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0241	0.6585
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0025	0.01	0.19
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0228	0.1863	1
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0241	0.4369
Schistosoma mansoni	gabp alpha	0.0081	0.059	0.2754
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0241	0.02
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0758	0.1604
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0241	0.1
Brugia malayi	beta-NAC-like protein	0.0023	0.0082	0.0204
Echinococcus granulosus	histone deacetylase 6	0.0033	0.0165	0.1178
Trypanosoma brucei	histone deacetylase 4	0.0033	0.0165	0.4067
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0025	0.01	0.0059
Loa Loa (eye worm)	glutathione reductase	0.0053	0.0344	0.0681
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0121	0.0936	0.0897
Wolbachia endosymbiont of Brugia malayi	recombinase A	0.0071	0.0497	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.0023	0.0082	0.1299
Echinococcus granulosus	histone deacetylase 6	0.0033	0.0165	0.1178
Mycobacterium tuberculosis	Probable reductase	0.0121	0.0936	0.0897
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0241	1
Schistosoma mansoni	histone deacetylase 4 5	0.0033	0.0165	0.0618
Loa Loa (eye worm)	histone deacetylase 7A	0.0033	0.0165	0.0226
Treponema pallidum	recombinase A	0.0071	0.0497	1
Brugia malayi	glutathione reductase	0.0053	0.0344	0.086
Echinococcus granulosus	histone deacetylase	0.0033	0.0165	0.1178
Loa Loa (eye worm)	RNA binding protein	0.0138	0.1084	0.2566
Toxoplasma gondii	NAC domain-containing protein	0.0023	0.0082	0.1299
Schistosoma mansoni	hypothetical protein	0.0022	0.0077	0.0172
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0241	0.6585
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.0344	0.0303
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0241	0.1
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.0344	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Brugia malayi	beta-lactamase	0.0041	0.0241	0.0602
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.0344	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0121	0.0936	0.0897
Trypanosoma cruzi	histone deacetylase, putative	0.0033	0.0165	0.4067
Echinococcus multilocularis	transcription factor btf3	0.0023	0.0082	0.0088
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0033	0.0166	0.0229
Schistosoma mansoni	lozenge	0.006	0.0399	0.1797
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0758	0.3599
Loa Loa (eye worm)	fli-1 protein	0.0247	0.2029	0.4973
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.1084	0.5243
Trypanosoma cruzi	transcription factor btf3, putative	0.0023	0.0082	0.1299
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.0344	0.2896
Schistosoma mansoni	histone deacetylase hda2	0.0033	0.0165	0.0618
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0025	0.01	0.055
Brugia malayi	Ets-domain containing protein	0.0081	0.059	0.1473
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0758	0.1604
Plasmodium falciparum	histone deacetylase, putative	0.0033	0.0165	0.4067
Echinococcus granulosus	transcription factor btf3	0.0023	0.0082	0.0376
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0241	0.1907
Giardia lamblia	DNA repair protein RAD52	0.0228	0.1863	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.1053	0.1015
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.1084	0.5243
Mycobacterium ulcerans	recombinase A	0.0071	0.0497	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0532	0.4502	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0022	0.0077	0.0191
Mycobacterium ulcerans	lipase LipD	0.0041	0.0241	0.4369
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0241	0.4369
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0241	0.02
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0165	0.0226
Loa Loa (eye worm)	TAR-binding protein	0.0138	0.1084	0.2566
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0025	0.01	0.19
Echinococcus multilocularis	histone deacetylase	0.0033	0.0165	0.0275
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.1084	0.5243
Echinococcus multilocularis	histone deacetylase 6	0.0033	0.0165	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0241	0.0419
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0025	0.01	0.0249
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0025	0.01	0.2885
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0241	1
Brugia malayi	beta-lactamase family protein	0.0041	0.0241	0.0602
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.1094	0.9385	0.9383
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0025	0.01	0.2885
Trypanosoma brucei	histone deacetylase 3	0.0033	0.0165	0.4067
Leishmania major	histone deacetylase, putative	0.0033	0.0165	0.4067
Onchocerca volvulus		0.0474	0.4003	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0241	0.6585
Brugia malayi	Ets-domain containing protein	0.0081	0.059	0.1473
Trichomonas vaginalis	esterase, putative	0.0041	0.0241	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0018	0.0042	0.0106
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0241	0.02
Echinococcus multilocularis	geminin	0.0111	0.0848	0.1806
Echinococcus multilocularis	tar DNA binding protein	0.0138	0.1084	0.2336
Schistosoma mansoni	ets-related	0.0247	0.2029	1
Loa Loa (eye worm)	histone deacetylase	0.0033	0.0165	0.0226
Schistosoma mansoni	transcription factor btf3	0.0023	0.0082	0.0197
Plasmodium vivax	histone deacetylase 2, putative	0.0033	0.0165	0.4067
Loa Loa (eye worm)	hypothetical protein	0.007	0.0487	0.1045
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0241	0.0419
Trypanosoma brucei	recA bacterial DNA recombination protein, putative	0.0022	0.0072	0.0969
Brugia malayi	Histone deacetylase family protein	0.0033	0.0165	0.0413
Mycobacterium leprae	RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN].	0.0071	0.0497	0.0789
Trypanosoma cruzi	histone deacetylase, putative	0.0033	0.0165	0.4067
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0241	0.6585
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.1084	0.5243

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 64 %	Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation at 10 uM by FRET assay	ChEMBL.	19788238

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: CHEMBL575531

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 1074104