TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 588.699 | Formula: C35H36N6O3
H donors: 2 H acceptors: 4 LogP: 5.49 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Cc1c(cccc1c1cc(Nc2ccc(cc2)C(=O)N2CCOCC2)c2n(n1)ccn2)NC(=O)c1ccc(cc1)C(C)(C)C
InChi: 1S/C35H36N6O3/c1-23-28(6-5-7-29(23)38-33(42)24-8-12-26(13-9-24)35(2,3)4)30-22-31(32-36-16-17-41(32)39-30)37-27-14-10-25(11-15-27)34(43)40-18-20-44-21-19-40/h5-17,22,37H,18-21H2,1-4H3,(H,38,42)
InChiKey: KZGKYJCNGMYRGD-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	Bruton agammaglobulinemia tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Echinococcus granulosus	tyrosine protein kinase Btk29A	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
Echinococcus multilocularis	tyrosine protein kinase Btk29A	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
Schistosoma mansoni	vav2	0.0005	0.0005	0.0005
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.0102	0.5997	0.6108
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0015	0.061	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Loa Loa (eye worm)	amino acid permease	0.0102	0.5997	1
Schistosoma mansoni	solute carrier family 12 k-cl cotransporter	0.0015	0.061	0.0621
Schistosoma mansoni	nck2/grb4	0.0006	0.0085	0.0086
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0007	0.0137	0.0137
Echinococcus granulosus	growth factor receptor bound protein 2	0.0006	0.0085	0.0085
Schistosoma mansoni	cation chloride cotransporter	0.0015	0.061	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Schistosoma mansoni	tyrosine kinase	0.0007	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0015	0.061	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Brugia malayi	Variant SH3 domain containing protein	0.0006	0.0085	0.0134
Echinococcus granulosus	cation chloride cotransporter	0.0015	0.061	0.061
Mycobacterium ulcerans	L-asparagine permease AnsP1	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0007	0.0137	0.0137
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0007	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Loa Loa (eye worm)	SRC-1	0.0007	0.0137	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.061	0.101
Loa Loa (eye worm)	hypothetical protein	0.0015	0.061	0.101
Echinococcus granulosus	c src tyrosine kinase	0.0007	0.0137	0.0137
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0007	0.0137	0.0137
Brugia malayi	hypothetical protein	0.0015	0.061	0.101
Brugia malayi	Variant SH3 domain containing protein	0.0006	0.0085	0.0134
Mycobacterium ulcerans	D-serine/D-alanine/glycine transporter, CycA	0.0015	0.061	0.5
Trichomonas vaginalis	amino acid permease, putative	0.0015	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0007	0.0137	0.0137
Mycobacterium tuberculosis	Probable D-serine/alanine/glycine transporter protein CycA	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Mycobacterium tuberculosis	Possible L-asparagine permease AnsP2 (L-asparagine transport protein)	0.0015	0.061	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0006	0.0085	0.0134
Entamoeba histolytica	hypothetical protein	0.0005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0015	0.061	0.5
Echinococcus multilocularis	cation chloride cotransporter	0.0015	0.061	0.061
Schistosoma mansoni	growth factor receptor-bound protein	0.0006	0.0085	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Brugia malayi	SRC-1	0.0007	0.0137	0.0221
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Loa Loa (eye worm)	solute carrier family 12 member 1	0.0015	0.061	0.101
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Brugia malayi	Sex muscle abnormal protein 5	0.0006	0.0085	0.0134
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0006	0.0085	0.0134
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Schistosoma mansoni	tyrosine kinase	0.0164	0.9818	1
Brugia malayi	Hypothetical 112.3 kDa protein K02A2.3 in chromosome II	0.0102	0.5997	1
Echinococcus granulosus	NCK adaptor protein	0.0006	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0085	0.0134
Trichomonas vaginalis	lysine-specific permease, putative	0.0015	0.061	0.5
Onchocerca volvulus	Solute carrier family 12 member 9 homolog	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0006	0.0085	0.0086
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0007	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Echinococcus multilocularis	solute carrier family 12	0.0102	0.5997	0.5997
Trichomonas vaginalis	aromatic amino acid transporter, putative	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Brugia malayi	solute carrier family 12 member 1	0.0015	0.061	0.101
Trichomonas vaginalis	gaba permease, putative	0.0015	0.061	0.5
Onchocerca volvulus	Solute carrier family 12 member 8 homolog	0.0015	0.061	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0006	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0102	0.5997	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0007	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0015	0.061	0.101
Schistosoma mansoni	adapter molecule crk	0.0006	0.0085	0.0086
Mycobacterium ulcerans	GabA permease GabP	0.0015	0.061	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0007	0.0137	0.0137
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0007	0.0137	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Schistosoma mansoni	tyrosine kinase	0.0007	0.0137	0.014
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Schistosoma mansoni	tyrosine kinase	0.0007	0.0137	0.014
Echinococcus multilocularis	c src tyrosine kinase	0.0007	0.0137	0.0137
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0006	0.0085	0.0085
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Echinococcus granulosus	solute carrier family 12	0.0102	0.5997	0.5997
Brugia malayi	Amino acid permease family protein	0.0102	0.5997	1
Brugia malayi	Amino acid permease family protein	0.0015	0.061	0.101
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5103	0.8509
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0007	0.0137	0.0137
Schistosoma mansoni	growth factor receptor-bound protein	0.0006	0.0085	0.0086
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0007	0.0137	0.0137
Brugia malayi	hypothetical protein	0.0015	0.061	0.101
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0007	0.0137	0.0137
Mycobacterium tuberculosis	Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease)	0.0015	0.061	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0007	0.0137	0.0221
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0015	0.061	0.5
Schistosoma mansoni	tyrosine kinase	0.0007	0.0137	0.014
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.061	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0007	0.0137	0.0137

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.213 uM	Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay	ChEMBL.	24685542

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: CHEMBL3263629

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 1909408