TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.399 | Formula: C23H18N2O5
H donors: 2 H acceptors: 4 LogP: 3.88 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cn1)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChi: 1S/C23H18N2O5/c1-14-7-8-21(24-12-14)25-22(28)13-29-16-9-17(26)23-18(27)11-19(30-20(23)10-16)15-5-3-2-4-6-15/h2-12,26H,13H2,1H3,(H,24,25,28)
InChiKey: VZFZFFUOYMTZID-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	ABL proto-oncogene 1, non-receptor tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	ABL proto-oncogene 2, non-receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234

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
Loa Loa (eye worm)	hypothetical protein	0.8446	1	1
Brugia malayi	phosphoglycerate mutase family protein	0.0143	0.015	0.4332
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8446	1	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0143	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0507	0.0583	0.0583
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8446	1	1
Giardia lamblia	Hypothetical protein	0.4985	0.5894	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.015	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0143	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Loa Loa (eye worm)	TK/ABL protein kinase	0.0507	0.0583	0.0583
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.015	0.5
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.4985	0.5894	1
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0143	0.015	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0143	0.015	0.015
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0143	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Onchocerca volvulus		0.8446	1	1
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0143	0.015	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Toxoplasma gondii	phosphoglycerate mutase	0.0143	0.015	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0143	0.015	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0143	0.015	0.4332
Treponema pallidum	phosphoglyceromutase	0.0143	0.015	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0143	0.015	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.8303	0.9831	0.9828
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3604	0.4256	0.4169
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0209	0.0209
Mycobacterium leprae	conserved hypothetical protein	0.0143	0.015	0.5
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0143	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.8303	0.9831	0.9831
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8446	1	1
Loa Loa (eye worm)	hypothetical protein	0.0143	0.015	0.015
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Giardia lamblia	Hypothetical protein	0.4985	0.5894	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8446	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0143	0.015	0.015
Loa Loa (eye worm)	phosphoglycerate mutase	0.0143	0.015	0.015
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3604	0.4256	0.4169
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0143	0.015	0.5
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0143	0.015	0.5
Brugia malayi	UBASH3A protein homolog	0.0143	0.015	0.4332
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3604	0.4256	0.4169
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0143	0.015	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0143	0.015	0.015
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0143	0.015	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.8303	0.9831	0.9828
Brugia malayi	Tyrosine-protein kinase abl-1	0.0308	0.0346	1
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0143	0.015	0.5
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0507	0.0583	0.0583
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0143	0.015	0.015
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0143	0.015	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.8303	0.9831	0.9828
Echinococcus multilocularis	phosphoglycerate mutase	0.0143	0.015	0.015
Schistosoma mansoni	phosphoglycerate mutase	0.0143	0.015	0.015
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8303	0.9831	0.9828
Schistosoma mansoni	tyrosine kinase	0.05	0.0574	0.0574
Echinococcus granulosus	phosphoglycerate mutase	0.0143	0.015	0.015
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0143	0.015	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0207	0.0226	0.6539
Plasmodium vivax	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0143	0.015	0.015
Mycobacterium leprae	conserved hypothetical protein	0.0143	0.015	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.3604	0.4256	0.4169
Schistosoma mansoni	hypothetical protein	0.0143	0.015	0.015
Mycobacterium leprae	conserved hypothetical protein	0.0143	0.015	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0207	0.0226	0.0226
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Mycobacterium ulcerans	hypothetical protein	0.4985	0.5894	1
Echinococcus granulosus	phosphoglycerate mutase	0.0143	0.015	0.015
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0143	0.015	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0143	0.015	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.8446	1	1
Mycobacterium tuberculosis	Conserved protein	0.0143	0.015	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0143	0.015	0.5
Mycobacterium leprae	probable isochorismate synthase EntC	0.0143	0.015	0.5
Mycobacterium tuberculosis	Conserved protein	0.0143	0.015	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.4985	0.5894	1
Plasmodium vivax	phosphoglucomutase-2, putative	0.0143	0.015	0.5
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0143	0.015	0.5
Schistosoma mansoni	6-phosphofructokinase	0.8446	1	1
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0143	0.015	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0143	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0143	0.015	0.015
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0143	0.015	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0143	0.015	0.015
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0143	0.015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0143	0.015	0.015
Loa Loa (eye worm)	hypothetical protein	0.4842	0.5725	0.5725

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.74 uM	Inhibition of wild-type ABL1 (unknown origin)	ChEMBL.	23790540
IC50 (binding)	= 0.88 uM	Inhibition of ABL T315I mutant (unknown origin)	ChEMBL.	23790540

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: CHEMBL2408509

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 1771890