TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.459 | Formula: C18H19B10NO2
H donors: 1 H acceptors: 1 LogP: 3.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCOc1ccc(cc1)[C]1234[B]567[B]891[B]1%103[C]3%112([B]245[B]456[B]678[B]791[B]1%10%11[B]324[B]5671)c1ccc(cc1)O)C
InChi: 1S/C18H19B10NO2/c1-29(2)11-12-31-16-9-5-14(6-10-16)18-17(13-3-7-15(30)8-4-13)19(18)21(17)22(17)20(17,18)24(18)23(18,19)25(19,21)27(21,22)26(20,22,24)28(23,24,25)27/h3-10,30H,11-12H2,1-2H3
InChiKey: KNZNDTYQYYALEO-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

No curated genes were found associated with this compound

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
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0076	0.0248	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0045	0.0031
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0045	0.0075
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0017	0.0022	0.0008
Loa Loa (eye worm)	hypothetical protein	0.1004	0.3813	0.3807
Echinococcus granulosus	activin receptor type	0.1183	0.45	0.4493
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0026	0.0055	0.0109
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0045	0.0075
Loa Loa (eye worm)	TK protein kinase	0.0069	0.022	0.0206
Brugia malayi	protein-tyrosine kinase	0.0069	0.022	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0308	0.0294
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.0308	0.0294
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0023	0.0012
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0055	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.0308	0.0294
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.1008	0.3827	0.3821
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0045	0.0031
Schistosoma mansoni	tyrosine kinase	0.0017	0.0022	0.0008
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0069	0.022	0.0206
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0055	1
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0026	0.0055	0.012
Echinococcus granulosus	TGF-beta receptor type-1	0.2615	1	1
Brugia malayi	Transforming growth factor beta like domain containing protein	0.0016	0.0019	0.0005
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0076	0.0248	0.0235
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0892	0.3383	0.3374
Brugia malayi	hypothetical protein	0.0016	0.0019	0.0005
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0067	0.0212	0.0198
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0026	0.0055	0.5
Echinococcus multilocularis	anti dorsalizing morphogenetic protein 1a	0.0063	0.02	0.0186
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0045	0.0075
Echinococcus granulosus	tyrosine protein kinase Lyn	0.008	0.0263	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0019	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0019	0.0005
Echinococcus granulosus	bone morphogenetic protein 2	0.0016	0.0019	0.0005
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0076	0.0248	0.0235
Mycobacterium ulcerans	haloalkane dehalogenase	0.0796	0.3014	1
Brugia malayi	bone morphogenetic protein type 1 receptor	0.2613	0.9994	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Schistosoma mansoni	tgf-beta family	0.0016	0.0019	0.0005
Loa Loa (eye worm)	TKL/STKR/TYPE2 protein kinase	0.1008	0.3827	0.3821
Loa Loa (eye worm)	SRC-1	0.0076	0.0248	0.0235
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0017	0.0022	0.0008
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0026	0.0055	0.0109
Loa Loa (eye worm)	TK protein kinase	0.0061	0.0191	0.0177
Loa Loa (eye worm)	bone morphogenic protein 6	0.0063	0.02	0.0186
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0055	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0017	0.0022	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0023	0.0009
Echinococcus multilocularis	c src tyrosine kinase	0.0017	0.0022	0.0008
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0076	0.0248	0.0235
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0026	0.0055	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0045	0.0031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0045	0.236
Onchocerca volvulus		0.0091	0.0308	1
Echinococcus granulosus	tgf beta family	0.0016	0.0019	0.0005
Brugia malayi	Tyrosine-protein kinase abl-1	0.0017	0.0022	0.0008
Echinococcus multilocularis	TGF beta receptor type 1	0.2615	1	1
Schistosoma mansoni	hypothetical protein	0.0186	0.0672	0.0659
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Echinococcus granulosus	c src tyrosine kinase	0.0017	0.0022	0.0008
Schistosoma mansoni	tyrosine kinase	0.0076	0.0248	0.0235
Brugia malayi	Transforming growth factor beta like domain containing protein	0.0016	0.0019	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0023	0.0009
Loa Loa (eye worm)	LjBmp2/4b	0.0016	0.0019	0.0005
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0017	0.0022	0.0008
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0076	0.0248	0.0235
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0076	0.0248	0.0235
Echinococcus granulosus	geminin	0.0186	0.0672	0.0659
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.0796	0.3014	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0045	0.0075
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0055	1
Brugia malayi	SRC-1	0.0076	0.0248	0.0235
Entamoeba histolytica	protein kinase, putative	0.0061	0.0191	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0045	0.236
Brugia malayi	hypothetical protein	0.1004	0.3813	0.3807
Schistosoma mansoni	protein kinase	0.2615	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0067	0.0212	0.0198
Schistosoma mansoni	tyrosine kinase	0.0076	0.0248	0.0235
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0045	0.0087
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0069	0.022	0.0206
Schistosoma mansoni	hypothetical protein	0.0186	0.0672	0.0659
Echinococcus multilocularis	activin receptor type	0.1183	0.45	0.4493
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Brugia malayi	Transforming growth factor beta like domain containing protein	0.0063	0.02	0.0186
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.0055	0.5
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0055	0.5
Schistosoma mansoni	protein kinase	0.1179	0.4486	0.4478
Echinococcus multilocularis	geminin	0.0186	0.0672	0.0659
Onchocerca volvulus		0.0023	0.0045	0.0916
Loa Loa (eye worm)	growth/differentiation factor 10	0.0016	0.0019	0.0005
Schistosoma mansoni	tyrosine kinase	0.0017	0.0022	0.0008
Brugia malayi	protein C17H12.11	0.1004	0.3813	0.3807
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0069	0.022	0.0206
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Schistosoma mansoni	tgf-beta family	0.0016	0.0019	0.0005
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.0308	0.0294
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.0308	0.0294
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0045	0.236
Echinococcus multilocularis	serine:threonine protein kinase receptor R3	0.1181	0.4492	0.4485
Brugia malayi	hypothetical protein	0.0016	0.0019	0.0005
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0076	0.0248	0.0235
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0069	0.022	0.0206
Brugia malayi	Protein kinase domain containing protein	0.1008	0.3827	0.3821
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.2613	0.9994	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0076	0.0248	0.0235
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0045	0.0087
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0045	0.0075
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0055	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0045	0.0075
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0061	0.0191	0.0177
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0045	0.0031
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0076	0.0248	0.0235
Echinococcus granulosus	tyrosine protein kinase HCK	0.0061	0.0191	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0045	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0023	0.0009
Echinococcus granulosus	tyrosine protein kinase Blk	0.0069	0.022	0.0206
Echinococcus granulosus	tyrosine kinase	0.0069	0.022	0.0206
Echinococcus multilocularis	bone morphogenetic protein 2	0.0016	0.0019	0.0005
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0076	0.0248	0.0235
Entamoeba histolytica	hypothetical protein	0.0026	0.0055	0.2884
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0045	0.0031
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0076	0.0248	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0023	0.0009
Echinococcus granulosus	anti dorsalizing morphogenetic protein 1a	0.0063	0.02	0.0186
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0045	0.0075
Echinococcus multilocularis	tgf beta family	0.0016	0.0019	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0023	0.0009
Leishmania major	phosphopantetheinyl transferase-like protein	0.0026	0.0055	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0045	0.0031

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	0 %	Anti-estrogenic effect in transcriptional activation assay in COS-1 cells expresing rat estrogen receptor alpha at 1*10e-6 M; almost complete inhibition	ChEMBL.	10617077
Inhibition (functional)	= 70 %	Anti-estrogenic effect in transcriptional activation assay in COS-1 cells expresing rat estrogen receptor alpha at 1*10e-7 M	ChEMBL.	10617077

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: 119261

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 408871