TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.582 | Formula: C30H28N6O2
H donors: 3 H acceptors: 3 LogP: 4.79 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCCC(C1)c1cc2[nH]nc(c2c(n1)c1ccc(cc1)Oc1ccccc1)N)Nc1ccccc1
InChi: 1S/C30H28N6O2/c31-29-27-26(34-35-29)18-25(21-8-7-17-36(19-21)30(37)32-22-9-3-1-4-10-22)33-28(27)20-13-15-24(16-14-20)38-23-11-5-2-6-12-23/h1-6,9-16,18,21H,7-8,17,19H2,(H,32,37)(H3,31,34,35)
InChiKey: UHSQNAZJQHTBAF-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
Schistosoma japonicum	Tyrosine-protein kinase BTK, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma mansoni	tyrosine kinase	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

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 granulosus	proto oncogene tyrosine protein kinase LCK	0.0007	0.0098	0.0098
Leishmania major	hypothetical protein, conserved	0.0082	0.3426	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0014	0.0424	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0082	0.3426	0.3426
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0007	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3426	0.3424
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0167	0.7158	0.7158
Echinococcus multilocularis	ring and YY1 binding protein	0.0082	0.3426	0.3426
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Schistosoma mansoni	tyrosine kinase	0.0007	0.0098	0.0098
Leishmania major	hypothetical protein, conserved	0.0082	0.3426	1
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0061	0.0057
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0082	0.3426	1
Schistosoma mansoni	tyrosine kinase	0.0164	0.7028	0.7028
Trypanosoma cruzi	cytochrome P450, putative	0.0049	0.1975	0.5167
Schistosoma mansoni	hypothetical protein	0.0082	0.3426	0.3426
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.3426	1
Trypanosoma brucei	hypothetical protein, conserved	0.0082	0.3426	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0014	0.0424	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0006	0.0061	0.0061
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0014	0.0424	0.5
Schistosoma mansoni	zinc finger protein	0.0082	0.3426	0.3426
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0082	0.3426	0.3136
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0014	0.0424	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0082	0.3426	1
Loa Loa (eye worm)	CYP4Cod1	0.0049	0.1975	0.1973
Trypanosoma cruzi	WLM domain containing protein, putative	0.0082	0.3426	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0006	0.0061	0.0061
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0007	0.0098	0.0098
Echinococcus granulosus	cytochrome P450 2K1	0.0014	0.0424	0.0424
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0082	0.3426	0.3426
Mycobacterium leprae	Conserved hypothetical protein	0.0014	0.0424	0.5
Loa Loa (eye worm)	SRC-1	0.0007	0.0098	0.0095
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0014	0.0424	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0082	0.3426	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0007	0.0098	0.0098
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0424	0.042
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0082	0.3426	0.3424
Brugia malayi	Cytochrome P450 family protein	0.0049	0.1975	0.1973
Leishmania major	hypothetical protein, conserved	0.0082	0.3426	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0007	0.0098	0.0095
Schistosoma mansoni	hypothetical protein	0.0014	0.0424	0.0424
Brugia malayi	YY1-associated factor 2	0.0082	0.3426	0.3424
Echinococcus multilocularis		0.0014	0.0424	0.0424
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0006	0.0061	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3426	0.3424
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.3426	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0082	0.3426	0.3426
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0014	0.0424	0.5
Leishmania major	hypothetical protein, conserved	0.0082	0.3426	1
Schistosoma mansoni	nck2/grb4	0.0006	0.0061	0.0061
Mycobacterium leprae	putative cytochrome p450	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0014	0.0424	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0082	0.3426	1
Brugia malayi	Cytochrome P450 family protein	0.0049	0.1975	0.1973
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0007	0.0098	0.0098
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0007	0.0098	0.0098
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0082	0.3426	0.3424
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0014	0.0424	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0007	0.0098	0.0098
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0014	0.0424	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.3426	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0082	0.3426	0.3426
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0007	0.0098	0.0098
Loa Loa (eye worm)	cytochrome P450	0.0014	0.0424	0.042
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0006	0.0061	0.0061
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0007	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3426	0.3424
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3426	0.3424
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0082	0.3426	1
Echinococcus granulosus	c src tyrosine kinase	0.0007	0.0098	0.0098
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0082	0.3426	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0424	0.042
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1349	0.1346
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0007	0.0098	0.0098
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0424	0.042
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0014	0.0424	0.5
Schistosoma mansoni	tyrosine kinase	0.0007	0.0098	0.0098
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Schistosoma mansoni	growth factor receptor-bound protein	0.0006	0.0061	0.0061
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0082	0.3426	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0006	0.0061	0.0061
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0049	0.1975	1
Echinococcus granulosus	NCK adaptor protein	0.0006	0.0061	0.0061
Echinococcus granulosus	Zinc finger RanBP2 type	0.0082	0.3426	0.3426
Schistosoma mansoni	TRABID protein (C64 family)	0.0082	0.3426	0.3426
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0014	0.0424	0.5
Echinococcus granulosus	growth factor receptor bound protein 2	0.0006	0.0061	0.0061
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0006	0.0061	0.0057
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0014	0.0424	0.5
Brugia malayi	SRC-1	0.0007	0.0098	0.0095
Brugia malayi	Sex muscle abnormal protein 5	0.0006	0.0061	0.0057
Schistosoma mansoni	tyrosine kinase	0.0007	0.0098	0.0098
Brugia malayi	Variant SH3 domain containing protein	0.0006	0.0061	0.0057
Schistosoma mansoni	cytochrome P450	0.0014	0.0424	0.0424
Echinococcus multilocularis	c src tyrosine kinase	0.0007	0.0098	0.0098
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0014	0.0424	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0082	0.3426	0.3424
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0082	0.3426	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0007	0.0098	0.0098
Trypanosoma cruzi	cytochrome P450, putative	0.0049	0.1975	0.5167
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3426	0.3424
Schistosoma mansoni	RNA binding protein	0.0082	0.3426	0.3426
Brugia malayi	cytochrome P450	0.0014	0.0424	0.042
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0167	0.7158	0.7158
Loa Loa (eye worm)	cytochrome P450 family protein	0.0049	0.1975	0.1973
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0007	0.0098	0.0098
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0007	0.0098	0.0098
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0082	0.3426	1
Schistosoma mansoni	fusion	0.0082	0.3426	0.3426
Toxoplasma gondii	ran binding protein	0.0082	0.3426	0.3136
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0082	0.3426	0.3424
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0014	0.0424	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0014	0.0424	0.5
Leishmania major	hypothetical protein, conserved	0.0082	0.3426	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0082	0.3426	0.3426
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0014	0.0424	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0049	0.1975	0.5167
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0007	0.0098	0.0098
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0082	0.3426	0.3426
Leishmania major	cytochrome p450-like protein	0.0049	0.1975	0.5167
Brugia malayi	Variant SH3 domain containing protein	0.0006	0.0061	0.0057
Loa Loa (eye worm)	cytochrome P450 family protein	0.0049	0.1975	0.1973
Schistosoma mansoni	tyrosine kinase	0.0007	0.0098	0.0098
Schistosoma mansoni	vav2	0.0005	0.0003	0.0003
Schistosoma mansoni	adapter molecule crk	0.0006	0.0061	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	BindingDB_Patents: Enzyme Assay. To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 uM), ATP (20 uM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT in 1.6% DMSO), with a final volume of 30 uL. After incubating at room temperature for 60 min, the reaction was terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and no inhibitor controls for 0% inhibition. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.	ChEMBL.	No reference

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: CHEMBL3657236

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1946660