TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 548.681 | Formula: C32H36N8O
H donors: 2 H acceptors: 4 LogP: 5.8 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CC(CN1CCN(C[C@H]1[C@@H](Nc1nccc(n1)n1cnc2c1cccc2)C)C(=O)Nc1cccc2c1cccc2)C
InChi: 1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1
InChiKey: NHTDUDJODVJSJH-IADCTJSHSA-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
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0062	0.006
Onchocerca volvulus		0.009	0.1599	1
Brugia malayi	Carboxylesterase family protein	0.009	0.1599	0.1598
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0006	0.0002	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.009	0.1599	0.1598
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.0086	0.0084
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.085	0.0848
Loa Loa (eye worm)	carboxylesterase	0.009	0.1599	0.1598
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.085	0.0848
Onchocerca volvulus		0.009	0.1599	1
Loa Loa (eye worm)	carboxylesterase	0.0532	1	1
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0086	0.0084
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0062	0.006
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Schistosoma mansoni	nck2/grb4	0.0009	0.0062	0.0062
Trichomonas vaginalis	spcc417.12 protein, putative	0.009	0.1599	0.5
Schistosoma mansoni	tyrosine kinase	0.0006	0.0002	0.0002
Onchocerca volvulus		0.009	0.1599	1
Onchocerca volvulus		0.009	0.1599	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0062	0.0062
Schistosoma mansoni	tyrosine kinase	0.001	0.0086	0.0086
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Schistosoma mansoni	neuroligin 3 (S09 family)	0.009	0.1599	0.1599
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0062	0.006
Echinococcus multilocularis	carboxylesterase 5A	0.0532	1	1
Schistosoma mansoni	acetylcholinesterase	0.009	0.1599	0.1599
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0086	0.0084
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.085	0.085
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.0086	0.0084
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0062	0.006
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0062	0.0062
Echinococcus granulosus	para nitrobenzyl esterase	0.009	0.1599	0.1598
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.0086	0.0084
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Schistosoma mansoni	adapter molecule crk	0.0009	0.0062	0.0062
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Schistosoma mansoni	tyrosine kinase	0.001	0.0086	0.0086
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0086	0.0084
Echinococcus multilocularis	neuroligin	0.009	0.1599	0.1598
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.0086	0.0084
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0532	1	1
Brugia malayi	Carboxylesterase family protein	0.0532	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.009	0.1599	0.1598
Brugia malayi	Carboxylesterase family protein	0.009	0.1599	0.1598
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	0.0086	0.0084
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1599	0.1599
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.0086	0.0084
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.1599	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0062	0.006
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.0086	0.0084
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.0086	0.0084
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Echinococcus multilocularis	acetylcholinesterase	0.0532	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0532	1	1
Onchocerca volvulus		0.009	0.1599	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.085	0.0848
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0062	0.006
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0062	0.006
Brugia malayi	SRC-1	0.001	0.0086	0.0084
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.085	0.0848
Echinococcus granulosus	neuroligin	0.009	0.1599	0.1598
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.0086	0.0084
Echinococcus granulosus	BC026374 protein S09 family	0.009	0.1599	0.1598
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Brugia malayi	Carboxylesterase family protein	0.009	0.1599	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0532	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.009	0.1599	0.5
Loa Loa (eye worm)	hypothetical protein	0.0532	1	1
Brugia malayi	hypothetical protein	0.009	0.1599	0.1598
Schistosoma mansoni	tyrosine kinase	0.0006	0.0002	0.0002
Schistosoma mansoni	BC026374 protein (S09 family)	0.009	0.1599	0.1599
Mycobacterium ulcerans	carboxylesterase, LipT	0.009	0.1599	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.085	0.085
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.1599	0.5
Schistosoma mansoni	tyrosine kinase	0.001	0.0086	0.0086
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0086	0.0084
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.0086	0.0084
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.009	0.1599	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0062	0.006
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0062	0.006
Echinococcus multilocularis	BC026374 protein (S09 family)	0.009	0.1599	0.1598
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0086	0.0084
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0062	0.0062
Schistosoma mansoni	tyrosine kinase	0.001	0.0086	0.0086
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0086	0.0086
Brugia malayi	Carboxylesterase family protein	0.009	0.1599	0.1598
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0062	0.006
Loa Loa (eye worm)	carboxylesterase	0.009	0.1599	0.1598
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0086	0.0084
Echinococcus multilocularis	acetylcholinesterase	0.0532	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.009	0.1599	0.5
Echinococcus granulosus	acetylcholinesterase	0.0532	1	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.085	0.0848
Loa Loa (eye worm)	hypothetical protein	0.009	0.1599	0.1598
Loa Loa (eye worm)	SRC-1	0.001	0.0086	0.0084
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.0086	0.0084
Schistosoma mansoni	gliotactin	0.009	0.1599	0.1599
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0086	0.0084
Echinococcus granulosus	carboxylesterase 5A	0.0532	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1599	0.1599
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.085	0.0848
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.1599	0.1599
Echinococcus granulosus	acetylcholinesterase	0.0532	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.085	0.085

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 nM	Inhibition of Lck	ChEMBL.	19674899
IC50 (functional)	= 538 nM	Inhibition of antigen-stimulated IL-2 production in human Jurkat cells expressing MART-1 antigen specific TCR	ChEMBL.	19674899

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19674899

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: CHEMBL568762

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 1064950