TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.386 | Formula: C19H18N6O
H donors: 3 H acceptors: 4 LogP: 2.84 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCc1cccc(c1)Nc1nccc(n1)N(c1cccc2c1cn[nH]2)C
InChi: 1S/C19H18N6O/c1-25(17-7-3-6-16-15(17)11-21-24-16)18-8-9-20-19(23-18)22-14-5-2-4-13(10-14)12-26/h2-11,26H,12H2,1H3,(H,21,24)(H,20,22,23)
InChiKey: KFNNEFIVNZLLBN-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	EPH receptor B4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	ephrin type A receptor 4 A	Get druggable targets OG5_126715	All targets in OG5_126715
Brugia malayi	ephrin receptor 1 precursor	Get druggable targets OG5_126715	All targets in OG5_126715
Schistosoma japonicum	ko:K05109 Eph receptor A8, putative	Get druggable targets OG5_126715	All targets in OG5_126715
Onchocerca volvulus		Get druggable targets OG5_126715	All targets in OG5_126715
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus granulosus	ephrin type A receptor 4 A	Get druggable targets OG5_126715	All targets in OG5_126715
Loa Loa (eye worm)	TK/EPH protein kinase	Get druggable targets OG5_126715	All targets in OG5_126715
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126715	All targets in OG5_126715
Schistosoma mansoni	ephrin receptor	Get druggable targets OG5_126715	All targets in OG5_126715

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
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0573	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0573	0.0269
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0573	0.226
Brugia malayi	glutathione reductase	0.0096	0.2535	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0467	0.1843
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.156	0.1288
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.0467	0.1238
Loa Loa (eye worm)	glutathione reductase	0.0096	0.2535	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0573	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0218	0.6892	0.8211
Brugia malayi	beta-lactamase family protein	0.004	0.0573	0.226
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.156	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0033	0.0313	0.1234
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0573	1
Trypanosoma brucei	trypanothione reductase	0.0096	0.2535	1
Echinococcus granulosus	ephrin type A receptor 4 A	0.0082	0.2065	0.7812
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0573	0.0325
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0467	0.5936
Toxoplasma gondii	thioredoxin reductase	0.0096	0.2535	1
Mycobacterium tuberculosis	Probable reductase	0.0218	0.6892	0.8211
Mycobacterium tuberculosis	Conserved protein	0.004	0.0573	0.0325
Echinococcus granulosus	pyruvate kinase	0.0037	0.0467	0.0689
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0467	1
Onchocerca volvulus		0.0066	0.148	1
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0467	0.0695
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0467	0.1843
Treponema pallidum	NADH oxidase	0.0033	0.0313	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.156	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Loa Loa (eye worm)	TK/EPH protein kinase	0.0085	0.2149	0.8437
Schistosoma mansoni	pyruvate kinase	0.0037	0.0467	0.0159
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0033	0.0313	0.0534
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0573	0.116
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0573	0.0325
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0573	0.1171
Schistosoma mansoni	ephrin receptor	0.0067	0.1506	0.1232
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0.0313	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0573	0.0325
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0573	1
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0573	0.0325
Mycobacterium tuberculosis	Conserved protein	0.004	0.0573	0.0325
Leishmania major	pyruvate kinase	0.0037	0.0467	0.0695
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0096	0.2535	0.2774
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0467	0.0695
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0467	0.5936
Trichomonas vaginalis	esterase, putative	0.004	0.0573	1
Brugia malayi	Thioredoxin reductase	0.0096	0.2535	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0218	0.6892	0.8813
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0573	0.1171
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0573	0.0269
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0242	0.7757	0.9291
Plasmodium vivax	glutathione reductase, putative	0.0096	0.2535	1
Brugia malayi	ephrin receptor 1 precursor	0.0032	0.0266	0.1048
Brugia malayi	beta-lactamase family protein	0.004	0.0573	0.226
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.156	0.5564
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0573	0.1171
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.156	0.5614
Mycobacterium ulcerans	beta-lactamase	0.004	0.0573	0.2085
Mycobacterium tuberculosis	Conserved protein	0.004	0.0573	0.0325
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.156	0.5614
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0218	0.6892	0.8211
Leishmania major	pyruvate kinase	0.0037	0.0467	0.0695
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Loa Loa (eye worm)	beta-lactamase	0.004	0.0573	0.206
Onchocerca volvulus		0.004	0.0573	0.1044
Loa Loa (eye worm)	thioredoxin reductase	0.0096	0.2535	1
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0082	0.2065	0.7929
Loa Loa (eye worm)	hypothetical protein	0.0066	0.148	0.573
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0218	0.6892	0.8211
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0467	0.1632
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0573	0.0325
Plasmodium falciparum	glutathione reductase	0.0096	0.2535	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0573	0.206
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0242	0.7757	0.9291
Leishmania major	hypothetical protein, conserved	0.004	0.0573	0.1171
Schistosoma mansoni	pyruvate kinase	0.0037	0.0467	0.0159
Plasmodium falciparum	pyruvate kinase	0.0037	0.0467	0.0695
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0096	0.2555	1
Giardia lamblia	Pyruvate kinase	0.0037	0.0467	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.8325	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.0467	0.0193
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0467	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0328	0.1069
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0242	0.7757	1
Onchocerca volvulus		0.004	0.0573	0.1044
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0467	0.1185
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.018	0.0468
Mycobacterium ulcerans	hypothetical protein	0.004	0.0573	0.2085
Toxoplasma gondii	ABC1 family protein	0.004	0.0573	0.1171
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.156	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0573	0.0325
Trypanosoma cruzi	trypanothione reductase, putative	0.0096	0.2535	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0218	0.6892	0.8211
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0467	0.1632
Leishmania major	trypanothione reductase	0.0096	0.2535	1
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0.0064	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0573	0.2085
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0467	0.0695
Mycobacterium tuberculosis	Probable oxidoreductase	0.0242	0.7757	0.9291
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0.0313	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0467	0.1632
Plasmodium vivax	thioredoxin reductase, putative	0.0096	0.2535	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0573	0.0325
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0573	0.0145
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.156	0.1557
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0573	0.2085
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0467	0.0695
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.156	0.5801
Mycobacterium ulcerans	lipase LipD	0.004	0.0573	0.2085
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0573	0.1171
Echinococcus granulosus	thioredoxin glutathione reductase	0.0096	0.2555	1
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.0467	0.0695
Mycobacterium leprae	Probable lipase LipE	0.004	0.0573	0.0145
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.0467	0.0695
Brugia malayi	beta-lactamase	0.004	0.0573	0.226
Brugia malayi	Cytochrome P450 family protein	0.0029	0.018	0.0708
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0573	0.1632
Loa Loa (eye worm)	hypothetical protein	0.004	0.0573	0.206
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0467	0.1185
Onchocerca volvulus		0.004	0.0573	0.1044
Echinococcus granulosus	pyruvate kinase	0.0037	0.0467	0.0689
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.156	0.1288
Plasmodium falciparum	thioredoxin reductase	0.0096	0.2535	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0573	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0218	0.6892	0.8211

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.021 uM	Inhibition of EphB4 by acoustic dispensing assay	ChEMBL.	20850301
IC50 (binding)	= 0.232 uM	Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells	ChEMBL.	20850301

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: CHEMBL1269964

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 1249173