TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.452 | Formula: C22H25N3O4
H donors: 2 H acceptors: 3 LogP: 4.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)Nc1nc2c(o1)cc(cc2)C(=O)Nc1c(C)cc(cc1C)C
InChi: 1S/C22H25N3O4/c1-12-9-13(2)18(14(3)10-12)24-19(26)15-7-8-16-17(11-15)28-20(23-16)25-21(27)29-22(4,5)6/h7-11H,1-6H3,(H,24,26)(H,23,25,27)
InChiKey: XYXIHRNCVOCGJE-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	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References

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
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0133	1	1
Brugia malayi	Carboxylesterase family protein	0.0133	1	1
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0247	0.0247
Echinococcus multilocularis	acetylcholinesterase	0.0133	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.0347	0.0347
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.0347	0.0347
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.462	0.462
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0247	0.0247
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.131	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Onchocerca volvulus		0.0023	0.131	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0347	0.0347
Brugia malayi	Carboxylesterase family protein	0.0023	0.131	0.131
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0247	0.0247
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.0347	0.0347
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.462	0.462
Echinococcus granulosus	acetylcholinesterase	0.0133	1	1
Onchocerca volvulus		0.0023	0.131	1
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0347	0.0347
Onchocerca volvulus		0.0023	0.131	1
Schistosoma mansoni	adapter molecule crk	0.0009	0.0247	0.0247
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.462	0.5
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0247	0.0247
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.3077	0.3077
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3077	0.3077
Loa Loa (eye worm)	carboxylesterase	0.0023	0.131	0.131
Echinococcus granulosus	acetylcholinesterase	0.0133	1	1
Schistosoma mansoni	nck2/grb4	0.0009	0.0247	0.0247
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.131	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0347	0.0347
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.0347	0.0347
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.131	0.131
Loa Loa (eye worm)	SRC-1	0.001	0.0347	0.0347
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.462	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.131	0.131
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0247	0.0247
Schistosoma mansoni	acetylcholinesterase	0.0023	0.131	0.131
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0347	0.0347
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3077	0.3077
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0347	0.0347
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.462	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0133	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.0347	0.0347
Onchocerca volvulus		0.0023	0.131	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.462	0.5
Onchocerca volvulus		0.0023	0.131	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.3077	0.3077
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0247	0.0247
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.0347	0.0347
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3077	0.3077
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.131	0.131
Echinococcus multilocularis	acetylcholinesterase	0.0133	1	1
Brugia malayi	hypothetical protein	0.0023	0.131	0.131
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.2482	0.2482
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.131	0.131
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0347	0.0347
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0247	0.0247
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.3077	0.3077
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.131	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.0347	0.0347
Schistosoma mansoni	gliotactin	0.0023	0.131	0.131
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0247	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0133	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	1	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.462	0.462
Schistosoma mansoni	tyrosine kinase	0.001	0.0347	0.0347
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.131	0.131
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.0347	0.0347
Schistosoma mansoni	tyrosine kinase	0.001	0.0347	0.0347
Brugia malayi	Carboxylesterase family protein	0.0023	0.131	0.131
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.131	0.131
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.462	0.462
Echinococcus multilocularis	neuroligin	0.0023	0.131	0.131
Loa Loa (eye worm)	carboxylesterase	0.0133	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.131	0.131
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.131	0.5
Brugia malayi	Carboxylesterase family protein	0.0023	0.131	0.131
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.2482	0.2482
Schistosoma mansoni	tyrosine kinase	0.001	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0247	0.0247
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.131	0.131
Echinococcus granulosus	carboxylesterase 5A	0.0133	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	0.0347	0.0347
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.131	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0247	0.0247
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.131	0.131
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.131	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.131	0.131
Schistosoma mansoni	tyrosine kinase	0.001	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.3077	0.3077
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.462	0.462
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0247	0.0247
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.0347	0.0347
Echinococcus granulosus	neuroligin	0.0023	0.131	0.131
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0247	0.0247
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.3077	0.3077
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.131	0.131
Echinococcus multilocularis	carboxylesterase 5A	0.0133	1	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.462	0.5
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0347	0.0347
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.3077	0.3077
Brugia malayi	Carboxylesterase family protein	0.0023	0.131	0.131
Loa Loa (eye worm)	hypothetical protein	0.0023	0.131	0.131
Brugia malayi	SRC-1	0.001	0.0347	0.0347
Loa Loa (eye worm)	carboxylesterase	0.0023	0.131	0.131
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0247	0.0247

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.25 uM	In vitro inhibition of phosphorylation ofan exogenous substrate by human p56 Lck tyrosine kinase expressed as a Histagged protein in insect cells using a baculovirus expression system	ChEMBL.	12798323
IC50 (binding)	= 7.25 uM	In vitro inhibition of phosphorylation ofan exogenous substrate by human p56 Lck tyrosine kinase expressed as a Histagged protein in insect cells using a baculovirus expression system	ChEMBL.	12798323

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 109553