TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.356 | Formula: C24H22BrFN4O7
H donors: 3 H acceptors: 6 LogP: 3.38 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: C=CC(=O)Nc1cc2c(ncnc2cc1OCCOCCOC(=O)CC(=O)O)Nc1ccc(cc1F)Br
InChi: 1S/C24H22BrFN4O7/c1-2-21(31)29-19-10-15-18(27-13-28-24(15)30-17-4-3-14(25)9-16(17)26)11-20(19)36-7-5-35-6-8-37-23(34)12-22(32)33/h2-4,9-11,13H,1,5-8,12H2,(H,29,31)(H,32,33)(H,27,28,30)
InChiKey: XRHZCKCSIVHXIK-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	kinase insert domain receptor	Starlite/ChEMBL	No references
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/EGFR protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma japonicum	Tyrosine-protein kinase transforming protein erbB, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Furin-like cysteine rich region family protein	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597

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	Furin-like cysteine rich region family protein	0.0181	0.2877	0.9842
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0059	0.0719	0.0719
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0145	0.5
Plasmodium falciparum	potassium channel	0.0026	0.0145	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0098	0.1409	0.1409
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus granulosus	epidermal growth factor receptor	0.0098	0.1409	0.1409
Trypanosoma cruzi	ion transport protein, putative	0.0026	0.0145	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.0145	0.5
Plasmodium vivax	potassium channel, putative	0.0026	0.0145	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus granulosus	twik family of potassium channels	0.0026	0.0145	0.0145
Echinococcus multilocularis		0.0056	0.0669	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0145	0.5
Loa Loa (eye worm)	uncoordinated protein 58	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.024	0.3911	0.3911
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus granulosus	insulin receptor	0.0059	0.0719	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0026	0.0145	0.0145
Schistosoma mansoni	tyrosine kinase	0.0098	0.1409	0.1283
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0026	0.0145	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.2921	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.2709	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0026	0.0145	0.5
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0026	0.0145	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0145	0.5
Schistosoma mansoni	tyrosine kinase	0.0059	0.0719	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Onchocerca volvulus		0.0167	0.2623	0.9663
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Schistosoma mansoni	calcium-activated potassium channel	0.0586	1	1
Schistosoma mansoni	hypothetical protein	0.0586	1	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.2921	0.2921
Mycobacterium ulcerans	ion transport protein	0.0026	0.0145	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0145	0.5
Plasmodium falciparum	potassium channel	0.0026	0.0145	0.5
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0026	0.0145	0.5
Echinococcus multilocularis	insulin receptor	0.0059	0.0719	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Toxoplasma gondii	ion channel protein	0.0026	0.0145	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Schistosoma mansoni	tyrosine kinase	0.0096	0.1373	0.1247
Leishmania major	calcium/potassium channel (CAKC), putative	0.0026	0.0145	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.0586	1	1
Leishmania major	ion transport protein-like protein	0.0026	0.0145	0.5
Leishmania major	potassium channel subunit-like protein	0.0026	0.0145	0.5
Echinococcus multilocularis	potassium channel subfamily K 8	0.0026	0.0145	0.0145
Echinococcus multilocularis	calcium activated potassium channel variant	0.0026	0.0145	0.0145
Schistosoma mansoni	calcium-activated potassium channel	0.0507	0.8617	0.8597
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus multilocularis	twik family of potassium channels	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0026	0.0145	0.5
Mycobacterium ulcerans	transmembrane cation transporter	0.0026	0.0145	0.5
Trypanosoma cruzi	ion transport protein, putative	0.0026	0.0145	0.5
Echinococcus granulosus	potassium channel subfamily K 8	0.0026	0.0145	0.0145
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0145	0.5
Echinococcus granulosus	calcium activated potassium channel variant	0.0026	0.0145	0.0145
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0026	0.0145	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0145	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0059	0.0719	0.0719
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0026	0.0145	0.5
Schistosoma mansoni	tyrosine kinase	0.0181	0.2877	0.2773
Leishmania major	hypothetical protein, conserved	0.0026	0.0145	0.5
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0026	0.0145	0.0145
Loa Loa (eye worm)	TWK-7 protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0612	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Brugia malayi	Protein kinase domain containing protein	0.0059	0.0719	0.2067
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0026	0.0145	0.0145
Echinococcus granulosus	twik family of potassium channels	0.0026	0.0145	0.0145
Toxoplasma gondii	ion channel protein	0.0026	0.0145	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	TK/INSR protein kinase	0.0059	0.0719	0.0719
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0181	0.2877	0.2877
Echinococcus granulosus	potassium channel subfamily K 8	0.0026	0.0145	0.0145
Echinococcus multilocularis	potassium channel subfamily K	0.0026	0.0145	0.0145
Echinococcus multilocularis	epidermal growth factor receptor	0.0181	0.2877	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus granulosus	potassium channel subfamily K	0.0026	0.0145	0.0145
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0026	0.0145	0.0145
Echinococcus multilocularis	twik family of potassium channels	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0145	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	0.4393	0.4393
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0586	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus multilocularis	potassium channel subfamily K 8	0.0026	0.0145	0.0145
Schistosoma mansoni	tyrosine kinase	0.0059	0.0719	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Plasmodium vivax	potassium channel, putative	0.0026	0.0145	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0098	0.1409	0.1409
Schistosoma mansoni	tyrosine kinase	0.0096	0.1373	0.1247
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0026	0.0145	0.5
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Giardia lamblia	Hypothetical protein	0.0026	0.0145	0.5
Schistosoma mansoni	tyrosine kinase	0.0098	0.1409	0.1283
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Echinococcus granulosus	epidermal growth factor receptor	0.0181	0.2877	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0145	0.0145
Schistosoma mansoni	tyrosine kinase	0.0096	0.1373	0.1247
Loa Loa (eye worm)	TWK-28 protein	0.0026	0.0145	0.0145

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 279 nM	BindingDB_Patents: Tyrosine Kinase Assay. VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.	ChEMBL.	No reference
IC50 (binding)	= 956 nM	BindingDB_Patents: Tyrosine Kinase Assay. EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.	ChEMBL.	No reference
IC50 (binding)	= 956 nM	BindingDB_Patents: Tyrosine Kinase Assay. EGFR1 (HER-1) enzyme assay was carried out by using Tyrosine Kinase Assay Kit Green. The entire assay was conducted in accordance with EGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present EGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 50 ng/10 ul EGFR (Proquinase); 100 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of EGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0.0001 to 10 uM.	ChEMBL.	No reference

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: CHEMBL3676392

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1996846