TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.676 | Formula: C30H38N8O
H donors: 2 H acceptors: 3 LogP: 4.03 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1NCc1ccccc1)c1nn(c2c1c(N)ncn2)[C@@H]1CC[C@H](CC1)N1CCN(CC1)C
InChi: 1S/C30H38N8O/c1-36-14-16-37(17-15-36)23-9-11-24(12-10-23)38-30-27(29(31)33-20-34-30)28(35-38)22-8-13-25(26(18-22)39-2)32-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24,32H,9-12,14-17,19H2,1-2H3,(H2,31,33,34)/t23-,24-
InChiKey: FXQFQTDJCPCULX-RQNOJGIXSA-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	SRC proto-oncogene, non-receptor tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	TEK tyrosine kinase, endothelial	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	TK protein kinase	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 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
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase Yrk, putative	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
Schistosoma mansoni	tyrosine kinase	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
Entamoeba histolytica	protein kinase, 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 multilocularis	proto oncogene tyrosine protein kinase LCK	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
Schistosoma japonicum	ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative	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
Echinococcus multilocularis	tyrosine protein kinase Fgr	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 granulosus	tyrosine protein kinase Src64B	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
Echinococcus multilocularis	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	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
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	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 Src42A	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	Proto-oncogene tyrosine-protein kinase FYN, putative	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 granulosus	tyrosine protein kinase HCK	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
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FGR, putative	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 granulosus	tyrosine protein kinase Fyn	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 multilocularis	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
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	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
Brugia malayi	protein-tyrosine kinase	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 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

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 multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0057	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.003	0.374	0.374
Schistosoma mansoni	thyroid hormone receptor	0.003	0.374	0.374
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.04	0.04
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0022	0.1759	0.1759
Echinococcus granulosus	growth factor receptor bound protein 2	0.0018	0.0863	0.0863
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.003	0.374	0.374
Entamoeba histolytica	protein kinase, putative	0.0039	0.5798	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0022	0.1759	0.1759
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.003	0.374	0.374
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.003	0.374	0.374
Onchocerca volvulus	Bile acid receptor homolog	0.003	0.374	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.003	0.374	0.374
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0018	0.0863	0.0863
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0057	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.003	0.374	0.374
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0057	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0057	1	1
Schistosoma mansoni	tyrosine kinase	0.0022	0.1759	0.1759
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.003	0.374	0.374
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.003	0.374	0.374
Schistosoma mansoni	tyrosine kinase	0.0057	1	1
Schistosoma mansoni	nck2/grb4	0.0018	0.0863	0.0863
Schistosoma mansoni	adapter molecule crk	0.0018	0.0863	0.0863
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.003	0.374	0.374
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.003	0.374	0.374
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.003	0.374	0.374
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.003	0.374	0.374
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0016	0.04	0.04
Loa Loa (eye worm)	TK protein kinase	0.0039	0.5798	0.5798
Brugia malayi	ecdysteroid receptor	0.003	0.374	0.374
Echinococcus granulosus	NCK adaptor protein	0.0018	0.0863	0.0863
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.003	0.374	0.374
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0057	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0863	0.0863
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.003	0.374	0.374
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.003	0.374	0.374
Brugia malayi	Sex muscle abnormal protein 5	0.0018	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0057	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0057	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0057	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus granulosus	ecdysone induced protein 78C	0.003	0.374	0.374
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.003	0.374	0.374
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Schistosoma mansoni	growth factor receptor-bound protein	0.0018	0.0863	0.0863
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0016	0.04	0.04
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.003	0.374	0.374
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0018	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0057	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0022	0.1759	0.1759
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0022	0.1759	0.1759
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0057	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.003	0.374	0.374
Echinococcus granulosus	tyrosine protein kinase Blk	0.0048	0.7925	0.7925
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0044	0.7029	0.7029
Brugia malayi	Tyrosine-protein kinase abl-1	0.0022	0.1759	0.1759
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.003	0.374	0.374
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.003	0.374	0.374
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0057	1	1
Echinococcus granulosus	tyrosine kinase	0.0048	0.7925	0.7925
Loa Loa (eye worm)	hypothetical protein	0.0016	0.04	0.04
Schistosoma mansoni	steroid hormone receptor ad4bp	0.003	0.374	0.374
Loa Loa (eye worm)	hypothetical protein	0.0016	0.04	0.04
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.003	0.374	0.374
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0016	0.04	0.04
Loa Loa (eye worm)	TK protein kinase	0.0048	0.7925	0.7925
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0057	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.003	0.374	0.374
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0057	1	1
Schistosoma mansoni	coup transcription factor	0.003	0.374	0.374
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0039	0.5798	0.5798
Schistosoma mansoni	RAR-like nuclear receptor	0.003	0.374	0.374
Echinococcus multilocularis	NCK adaptor protein	0.0018	0.0863	0.0863
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0048	0.7925	0.7925
Loa Loa (eye worm)	hypothetical protein	0.0016	0.04	0.04
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.003	0.374	0.374
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0057	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.003	0.374	0.374
Loa Loa (eye worm)	steroid hormone receptor	0.003	0.374	0.374
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus multilocularis	thyroid hormone receptor alpha	0.003	0.374	0.374
Brugia malayi	Steroid receptor seven-up type 2	0.003	0.374	0.374
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.003	0.374	0.374
Brugia malayi	steroid hormone receptor	0.003	0.374	0.374
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.003	0.374	0.374
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.003	0.374	0.374
Brugia malayi	Variant SH3 domain containing protein	0.0018	0.0863	0.0863
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.04	0.04
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.003	0.374	0.374
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.003	0.374	1
Schistosoma mansoni	nuclear hormone receptor	0.003	0.374	0.374
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.7925	0.7925
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0018	0.0863	0.0863
Schistosoma mansoni	retinoic acid receptor RXR	0.003	0.374	0.374
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0048	0.7925	0.7925
Brugia malayi	nuclear hormone receptor	0.003	0.374	0.374
Onchocerca volvulus		0.003	0.374	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.003	0.374	0.374
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0022	0.1759	0.1759
Loa Loa (eye worm)	hypothetical protein	0.0016	0.04	0.04
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0057	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0057	1	1
Brugia malayi	hypothetical protein	0.0016	0.04	0.04
Brugia malayi	nuclear receptor NHR-88	0.003	0.374	0.374
Brugia malayi	nuclear receptor RXR	0.0016	0.04	0.04
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.003	0.374	0.374
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus granulosus	c src tyrosine kinase	0.0022	0.1759	0.1759
Loa Loa (eye worm)	hypothetical protein	0.0016	0.04	0.04
Schistosoma mansoni	tyrosine kinase	0.0022	0.1759	0.1759
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Onchocerca volvulus	Protein ultraspiracle homolog	0.003	0.374	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0018	0.0863	0.0863
Echinococcus granulosus	FTZ F1 alpha	0.003	0.374	0.374
Brugia malayi	photoreceptor-specific nuclear receptor	0.003	0.374	0.374
Loa Loa (eye worm)	SRC-1	0.0057	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.003	0.374	0.374
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.04	0.04
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.003	0.374	0.374
Echinococcus multilocularis	ecdysone induced protein 78C	0.003	0.374	0.374
Schistosoma mansoni	growth factor receptor-bound protein	0.0018	0.0863	0.0863
Schistosoma mansoni	tyrosine kinase	0.0057	1	1
Echinococcus granulosus	tyrosine protein kinase HCK	0.0039	0.5798	0.5798
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0044	0.7029	0.7029
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0048	0.7925	0.7925
Brugia malayi	Variant SH3 domain containing protein	0.0018	0.0863	0.0863
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.003	0.374	0.374
Brugia malayi	hypothetical protein	0.0016	0.04	0.04
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.003	0.374	0.374
Loa Loa (eye worm)	hypothetical protein	0.003	0.374	0.374
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0057	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.003	0.374	0.374
Brugia malayi	protein-tyrosine kinase	0.0048	0.7925	0.7925
Schistosoma mansoni	thyroid hormone receptor	0.003	0.374	0.374
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.003	0.374	0.374

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.055 uM	Inhibition of human p56 Lck tyrosine kinase	ChEMBL.	12039591
IC50 (binding)	= 0.055 uM	Inhibition of human p56 Lck tyrosine kinase	ChEMBL.	12039591
IC50 (binding)	= 0.068 uM	Inhibition of Src protein tryrosine kinase	ChEMBL.	12039591
IC50 (binding)	= 0.068 uM	Inhibition of Src protein tryrosine kinase	ChEMBL.	12039591
IC50 (binding)	= 1.13 uM	Inhibition of TIE-2 kinase	ChEMBL.	12039591
IC50 (binding)	= 1.13 uM	Inhibition of TIE-2 kinase	ChEMBL.	12039591
IC50 (binding)	> 50 uM	Inhibition of Vascular endothelial growth factor receptor 2	ChEMBL.	12039591
IC50 (binding)	> 50 uM	Inhibition of Vascular endothelial growth factor receptor 2	ChEMBL.	12039591

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: CHEMBL45582

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 68643