TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.502 | Formula: C24H26N6O2
H donors: 2 H acceptors: 4 LogP: 3.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(C/C=C/C(=O)N(c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1O)C)C
InChi: 1S/C24H26N6O2/c1-16-7-5-8-21(31)23(16)27-24-20-14-25-15-30(20)19-13-17(10-11-18(19)26-24)29(4)22(32)9-6-12-28(2)3/h5-11,13-15,31H,12H2,1-4H3,(H,26,27)/b9-6+
InChiKey: HRZLWHGHUZJYPX-RMKNXTFCSA-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	Bruton agammaglobulinemia tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	LYN proto-oncogene, Src family tyrosine kinase	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 Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus multilocularis	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma japonicum	Tyrosine-protein kinase BTK, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma japonicum	ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative	Get druggable targets OG5_129320	All targets in OG5_129320

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
Loa Loa (eye worm)	hypothetical protein	0.0133	0.3512	0.5116
Onchocerca volvulus		0.005	0.1045	0.2637
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.1431	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.1431	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0133	0.3512	0.5116
Brugia malayi	hypothetical protein	0.0245	0.6865	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3342	0.4868
Echinococcus granulosus	c src tyrosine kinase	0.0017	0.0063	0.0063
Brugia malayi	hypothetical protein	0.0127	0.3342	0.4868
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0017	0.0063	0.0063
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0017	0.0063	0.0063
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0022	0.0223	0.0484
Schistosoma mansoni	acetylcholinesterase	0.0022	0.0223	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.1431	0.1431
Schistosoma mansoni	hypothetical protein	0.005	0.1045	0.2266
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0017	0.0063	0.0063
Onchocerca volvulus	Huntingtin homolog	0.0127	0.3342	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.3512	0.5116
Echinococcus granulosus	acetylcholinesterase	0.0133	0.3512	0.3512
Brugia malayi	Carboxylesterase family protein	0.0022	0.0223	0.0325
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0223	0.0325
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0017	0.0063	0.0063
Schistosoma mansoni	gliotactin	0.0022	0.0223	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1083	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0245	0.6865	1
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.3512	0.3512
Echinococcus granulosus	para nitrobenzyl esterase	0.0022	0.0223	0.0223
Trichomonas vaginalis	spcc417.12 protein, putative	0.0022	0.0223	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0022	0.0223	0.0223
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0223	0.0325
Onchocerca volvulus	Huntingtin homolog	0.0127	0.3342	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3342	0.4868
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.3512	0.3512
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.1431	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0017	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0177	0.4833	0.4833
Echinococcus granulosus	acetylcholinesterase	0.0133	0.3512	0.3512
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0223	0.0484
Echinococcus granulosus	survival motor neuron protein 1	0.0245	0.6865	0.6865
Echinococcus multilocularis	carboxylesterase 5A	0.0133	0.3512	0.3512
Echinococcus multilocularis	para nitrobenzyl esterase	0.0022	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Schistosoma mansoni	tyrosine kinase	0.0017	0.0063	0.0137
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0017	0.0063	0.0063
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0022	0.0223	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0177	0.4833	0.4833
Brugia malayi	Carboxylesterase family protein	0.0022	0.0223	0.0325
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0017	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0017	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Echinococcus granulosus	carboxylesterase 5A	0.0133	0.3512	0.3512
Schistosoma mansoni	tyrosine kinase	0.0017	0.0063	0.0137
Brugia malayi	Carboxylesterase family protein	0.0133	0.3512	0.5116
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1431	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0017	0.0063	0.0137
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.1083	0.2348
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1431	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Loa Loa (eye worm)	carboxylesterase	0.0133	0.3512	0.5116
Brugia malayi	SRC-1	0.0017	0.0063	0.0092
Loa Loa (eye worm)	SRC-1	0.0017	0.0063	0.0092
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0223	0.0484
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Echinococcus multilocularis	neuroligin	0.0022	0.0223	0.0223
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.1045	0.1523
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1431	0.3103
Schistosoma mansoni	tyrosine kinase	0.0017	0.0063	0.0137
Echinococcus multilocularis	c src tyrosine kinase	0.0017	0.0063	0.0063
Brugia malayi	Tyrosine-protein kinase abl-1	0.0017	0.0063	0.0092
Echinococcus multilocularis	tumor protein p63	0.0351	1	1
Onchocerca volvulus		0.0051	0.1083	0.2758
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0223	0.0484
Brugia malayi	Carboxylesterase family protein	0.0133	0.3512	0.5116
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0022	0.0223	0.0223
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0017	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Echinococcus granulosus	BC026374 protein S09 family	0.0022	0.0223	0.0223
Brugia malayi	Carboxylesterase family protein	0.0022	0.0223	0.0325
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0017	0.0063	0.0063
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0017	0.0063	0.0063
Schistosoma mansoni	tyrosine kinase	0.0017	0.0063	0.0137
Brugia malayi	hypothetical protein	0.0022	0.0223	0.0325
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.1431	0.1431
Schistosoma mansoni	survival motor neuron protein	0.005	0.1045	0.2266
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0017	0.0063	0.0063
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1431	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0245	0.6865	0.6865
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0223	0.0325
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.3512	0.7613
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.1431	0.3103
Schistosoma mansoni	tyrosine kinase	0.017	0.4613	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0017	0.0063	0.0063
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0022	0.0223	0.0223
Echinococcus granulosus	neuroligin	0.0022	0.0223	0.0223
Schistosoma mansoni	BC026374 protein (S09 family)	0.0022	0.0223	0.0484
Brugia malayi	Carboxylesterase family protein	0.0022	0.0223	0.0325

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10.4 nM	Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay	ChEMBL.	21958547
IC50 (binding)	= 167 nM	Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay	ChEMBL.	21958547

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: CHEMBL1916887

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 1565853