TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.363 | Formula: C22H15FN2O5
H donors: 2 H acceptors: 4 LogP: 3.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ncccc1F)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChi: 1S/C22H15FN2O5/c23-15-7-4-8-24-22(15)25-20(28)12-29-14-9-16(26)21-17(27)11-18(30-19(21)10-14)13-5-2-1-3-6-13/h1-11,26H,12H2,(H,24,25,28)
InChiKey: NMPCYEQKAHXJKR-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 multilocularis	tyrosine protein kinase Abl	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
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	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
Schistosoma mansoni	tyrosine kinase	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 japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus granulosus	tyrosine protein kinase ABL1	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	Proto-oncogene tyrosine-protein kinase ABL1, putative	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

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
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0257	0.4962	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0435	0.8537	0.8537
Echinococcus granulosus	c src tyrosine kinase	0.0016	0.0142	0.0142
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0435	0.8537	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0378	0.7394	0.7394
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0185	0.3536	0.1841
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0016	0.0142	0.0142
Schistosoma mansoni	tyrosine kinase	0.0016	0.0142	0.0144
Brugia malayi	Tyrosine-protein kinase abl-1	0.0207	0.3966	0.5364
Loa Loa (eye worm)	hypothetical protein	0.0435	0.8537	0.8537
Brugia malayi	Variant SH3 domain containing protein	0.0014	0.0101	0.0137
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0435	0.8537	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Echinococcus granulosus	NCK adaptor protein	0.0014	0.0101	0.0101
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0185	0.3536	0.1841
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0427	0.839	0.976
Schistosoma mansoni	adapter molecule crk	0.0014	0.0101	0.0103
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0014	0.0101	0.0101
Loa Loa (eye worm)	TK/ABL protein kinase	0.0507	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0016	0.0142	0.0144
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0016	0.0142	0.0142
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0016	0.0142	0.0142
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0016	0.0142	0.0142
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0016	0.0142	0.0142
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0018	0.0184	0.0184
Schistosoma mansoni	serine/threonine protein kinase	0.0378	0.7394	0.7504
Loa Loa (eye worm)	hypothetical protein	0.0249	0.4815	0.4815
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0207	0.3966	0.3966
Schistosoma mansoni	growth factor receptor-bound protein	0.0014	0.0101	0.0103
Giardia lamblia	Hypothetical protein	0.0257	0.4962	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0009	0.0001	0.0001
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0016	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0193	0.3678	0.3678
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0427	0.839	0.976
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0016	0.0142	0.0142
Mycobacterium ulcerans	hypothetical protein	0.0257	0.4962	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0014	0.0101	0.0103
Brugia malayi	Protein kinase domain containing protein	0.0378	0.7394	1
Schistosoma mansoni	tyrosine kinase	0.0016	0.0142	0.0144
Schistosoma mansoni	tyrosine kinase	0.0016	0.0142	0.0144
Schistosoma mansoni	nck2/grb4	0.0014	0.0101	0.0103
Echinococcus granulosus	growth factor receptor bound protein 2	0.0014	0.0101	0.0101
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0507	1	1
Brugia malayi	SRC-1	0.0016	0.0142	0.0193
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0016	0.0142	0.0142
Schistosoma mansoni	tyrosine kinase	0.0016	0.0142	0.0144
Brugia malayi	Sex muscle abnormal protein 5	0.0014	0.0101	0.0137
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0014	0.0101	0.0101
Schistosoma mansoni	6-phosphofructokinase	0.0435	0.8537	0.8664
Echinococcus multilocularis	NCK adaptor protein	0.0014	0.0101	0.0101
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0435	0.8537	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Giardia lamblia	Hypothetical protein	0.0257	0.4962	0.5
Schistosoma mansoni	tyrosine kinase	0.05	0.9854	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0427	0.839	0.976
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0016	0.0142	0.0142
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0014	0.0101	0.0103
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0016	0.0142	0.0142
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0016	0.0142	0.0142
Loa Loa (eye worm)	SRC-1	0.0016	0.0142	0.0142
Brugia malayi	Tyrosine-protein kinase abl-1	0.0308	0.5989	0.81
Echinococcus multilocularis	c src tyrosine kinase	0.0016	0.0142	0.0142
Brugia malayi	Variant SH3 domain containing protein	0.0014	0.0101	0.0137
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0016	0.0142	0.0142
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0014	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0101	0.0101
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0435	0.8537	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0257	0.4962	1
Entamoeba histolytica	protein kinase, putative	0.0009	0.0001	0.0001
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0185	0.3536	0.1841
Loa Loa (eye worm)	hypothetical protein	0.0427	0.839	0.839
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Echinococcus granulosus	6 phosphofructo 2 kinase:fructose 2	0.0435	0.8537	0.8537
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0185	0.3536	0.1841
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0016	0.0142	0.0142
Onchocerca volvulus		0.0435	0.8537	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0427	0.839	0.976

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.17 uM	Inhibition of wild-type ABL1 (unknown origin)	ChEMBL.	23790540
IC50 (binding)	= 2.26 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: CHEMBL2408498

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 1771879