TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.927 | Formula: C25H24ClN3O7
H donors: 3 H acceptors: 5 LogP: 3.78 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cccnc1)CO/N=C/1\C=C\C=C/[C@H]2O[C@@H]2C[C@H](OC(=O)c2c(C1)c(Cl)c(O)cc2O)C
InChi: 1S/C25H24ClN3O7/c1-14-9-21-20(36-21)7-3-2-5-15(29-34-13-22(32)28-16-6-4-8-27-12-16)10-17-23(25(33)35-14)18(30)11-19(31)24(17)26/h2-8,11-12,14,20-21,30-31H,9-10,13H2,1H3,(H,28,32)/b5-2+,7-3-,29-15+/t14-,20-,21-/m1/s1
InChiKey: XMJMCHDPQSBEPP-ZJVMQZEVSA-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
Rattus norvegicus	Tyrosine-protein kinase SRC	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 Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Srms	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Lyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	protein-tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FGR, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase Yrk, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K08892 fyn-related kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	c src tyrosine kinase	Tyrosine-protein kinase SRC	536 aa	513 aa	33.5 %
Onchocerca volvulus	Cyclin-H homolog	Tyrosine-protein kinase SRC	536 aa	451 aa	45.0 %
Brugia malayi	Tyrosine-protein kinase abl-1	Tyrosine-protein kinase SRC	536 aa	455 aa	44.4 %
Echinococcus multilocularis	tyrosine protein kinase Btk29A	Tyrosine-protein kinase SRC	536 aa	500 aa	34.8 %
Onchocerca volvulus		Tyrosine-protein kinase SRC	536 aa	435 aa	27.1 %
Echinococcus multilocularis	tyrosine protein kinase Abl	Tyrosine-protein kinase SRC	536 aa	516 aa	35.3 %
Echinococcus granulosus	tyrosine protein kinase Btk29A	Tyrosine-protein kinase SRC	536 aa	500 aa	34.8 %
Echinococcus multilocularis	tyrosine protein kinase ABL1	Tyrosine-protein kinase SRC	536 aa	473 aa	38.9 %
Brugia malayi	Protein kinase domain containing protein	Tyrosine-protein kinase SRC	536 aa	492 aa	27.0 %
Schistosoma mansoni	tyrosine kinase	Tyrosine-protein kinase SRC	536 aa	497 aa	35.6 %
Echinococcus granulosus	tyrosine protein kinase ABL1	Tyrosine-protein kinase SRC	536 aa	473 aa	39.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ecdysone induced protein 78C	0.0029	0.0062	0.5201
Schistosoma mansoni	RAR-like nuclear receptor	0.0029	0.0062	0.5201
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0029	0.0062	0.5201
Schistosoma mansoni	tyrosine kinase	0.0045	0.0118	1
Loa Loa (eye worm)	TK protein kinase	0.0041	0.0104	0.0075
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0029	0.0062	0.0062
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0019	0.0029	0.246
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0118	1
Brugia malayi	ecdysteroid receptor	0.0184	0.0584	0.0584
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0029	0.0062	0.0033
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0029	0.0062	0.5201
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0029	0.0062	0.5201
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0045	0.0118	1
Brugia malayi	hypothetical protein	0.0019	0.0029	0.0029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0062	0.0062
Schistosoma mansoni	retinoic acid receptor RXR	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0045	0.0118	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0019	0.0029	0.246
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0029	0.0062	0.0033
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0019	0.0029	0.246
Echinococcus granulosus	FTZ F1 alpha	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0045	0.0118	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0045	0.0118	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0062	0.5201
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0029	0.0062	0.5201
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0029	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0019	0.0029	0.0029
Echinococcus granulosus	ecdysone induced protein 78C	0.0029	0.0062	0.5201
Loa Loa (eye worm)	SRC-1	0.0045	0.0118	0.009
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0029	0.0062	0.5201
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0118	1
Brugia malayi	nuclear receptor NHR-88	0.0029	0.0062	0.0062
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0118	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0029	0.0062	0.5201
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0118	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0029	0.0062	0.5201
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0062	0.0062
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0045	0.0118	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0041	0.0104	0.8741
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0029	0.0062	0.5201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0029	0.0062	0.0033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0029	0.0062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0584	0.0556
Entamoeba histolytica	protein kinase, putative	0.0036	0.0088	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0029	0.0062	0.0062
Schistosoma mansoni	tyrosine kinase	0.0045	0.0118	1
Brugia malayi	protein-tyrosine kinase	0.0041	0.0104	0.0104
Echinococcus multilocularis	FTZ F1 alpha	0.0029	0.0062	0.5201
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0062	0.5201
Brugia malayi	nuclear hormone receptor	0.0029	0.0062	0.0062
Brugia malayi	nuclear receptor RXR	0.0019	0.0029	0.0029
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0062	0.5201
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0029	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.2984	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0029	0.0062	0.0062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0029	0.0062	0.0033
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1172	0.3908	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0118	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0062	0.0062
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0029	0.0062	0.5201
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0029	0.0062	0.5201
Onchocerca volvulus	Bile acid receptor homolog	0.0184	0.0584	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1172	0.3908	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0062	0.5201
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0062	0.5201
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0062	0.0062
Brugia malayi	Nuclear hormone receptor-like 1	0.0019	0.0029	0.0029
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0118	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0041	0.0104	0.8741
Brugia malayi	steroid hormone receptor	0.0029	0.0062	0.0062
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0029	0.0062	0.5201
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0045	0.0118	1
Loa Loa (eye worm)	steroid hormone receptor	0.0029	0.0062	0.0033
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0045	0.0118	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0029	0.0062	0.0033
Brugia malayi	Nuclear hormone receptor-like 1	0.0029	0.0062	0.0062
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0029	0.0062	0.0062
Echinococcus granulosus	tyrosine kinase	0.0041	0.0104	0.8741
Echinococcus granulosus	tyrosine protein kinase HCK	0.0036	0.0088	0.745
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.2984	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0029	0.0062	0.5201
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0029	0.0062	0.0062
Brugia malayi	Nuclear hormone receptor-like 1	0.0019	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0029	0.0062	0.5201
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.0062	0.5201
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0041	0.0104	0.8741
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0029	0.0062	0.0033
Brugia malayi	SRC-1	0.0045	0.0118	0.0118
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0029	0.0062	0.5201
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0045	0.0118	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0045	0.0118	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0062	0.0062
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0062	0.0062
Brugia malayi	photoreceptor-specific nuclear receptor	0.0029	0.0062	0.0062
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0045	0.0118	1
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1172	0.3908	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0029	0.0062	0.5201
Echinococcus granulosus	tyrosine protein kinase Blk	0.0041	0.0104	0.8741
Leishmania major	malonyl-coa decarboxylase-like protein	0.1172	0.3908	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.004	0.0099	0.8379
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0041	0.0104	0.8741
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0036	0.0088	0.745
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0019	0.0029	0.246
Schistosoma mansoni	coup transcription factor	0.0029	0.0062	0.5201
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0062	0.0033
Echinococcus granulosus	tyrosine protein kinase Src42A	0.004	0.0099	0.8379
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0029	0.0062	0.0062
Loa Loa (eye worm)	TK protein kinase	0.0036	0.0088	0.0059
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0045	0.0118	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.051 uM	Concentration to inhibit growth of v-src-transformed cells (SR-3Y1 cells) after 72 h exposure	ChEMBL.	12773056
IC50 (binding)	= 0.054 uM	Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 h exposure	ChEMBL.	12773056
IC50 (binding)	= 0.054 uM	Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 h exposure	ChEMBL.	12773056
IC50 (functional)	= 0.12 uM	Concentration to inhibit growth of normal rat K-ras-transformed cells (KNRK 5.2 cells) after 72 h exposure	ChEMBL.	12773056
IC50 (functional)	= 0.2 uM	Concentration to inhibit growth of normal rat fibroblast cells (3Y1-B cells) after 72 h exposure	ChEMBL.	12773056
IC50 (functional)	= 0.24 uM	Concentration to inhibit growth of normal rat kidney epithelial cells (NRK cells) after 72 h exposure	ChEMBL.	12773056

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: CHEMBL83305

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 139797