TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.652 | Formula: C32H38F2N2O4
H donors: 0 H acceptors: 1 LogP: 6.51 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCN(CC1)CCCCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChi: 1S/C32H38F2N2O4/c1-38-29-21-25(22-30(39-2)31(29)40-3)32(37)36-19-17-35(18-20-36)16-6-4-5-7-28(23-8-12-26(33)13-9-23)24-10-14-27(34)15-11-24/h8-15,21-22,28H,4-7,16-20H2,1-3H3
InChiKey: PVRUBEUPMQSJRW-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
Rattus norvegicus	Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1		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
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0493	0.0493
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0206	0.2707	0.3333
Loa Loa (eye worm)	TK protein kinase	0.014	0.1687	0.1687
Brugia malayi	Guanylate kinase family protein	0.0048	0.0235	0.0235
Brugia malayi	SRC-1	0.0206	0.2707	0.2707
Onchocerca volvulus		0.0046	0.0203	0.0218
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0173	0.2203	0.2713
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0206	0.2707	0.3333
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Loa Loa (eye worm)	voltage-dependent calcium channel beta 2a subunit	0.036	0.5126	0.5126
Schistosoma mansoni	adapter molecule crk	0.0065	0.0504	0.1861
Echinococcus multilocularis	roundabout 2	0.0064	0.0493	0.0607
Echinococcus granulosus	tyrosine kinase	0.0173	0.2203	0.2713
Brugia malayi	Tyrosine-protein kinase abl-1	0.0078	0.0707	0.0707
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0041	0.0122	0.015
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine protein kinase HCK	0.014	0.1687	0.2077
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0046	0.0203	0.025
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.019	0.0703
Echinococcus granulosus	tyrosine kinase	0.0046	0.0203	0.025
Echinococcus granulosus	tyrosine protein kinase Srms	0.0046	0.0203	0.025
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0203	0.0203
Echinococcus granulosus	c src tyrosine kinase	0.0078	0.0707	0.087
Schistosoma mansoni	vesicular amine transporter	0.0041	0.0122	0.045
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0041	0.0122	0.0122
Echinococcus granulosus	tyrosine protein kinase shark	0.0046	0.0203	0.025
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0078	0.0707	0.087
Loa Loa (eye worm)	TK/ABL protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0206	0.2707	0.3333
Schistosoma mansoni	nephrin	0.0051	0.0285	0.1052
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0041	0.0122	0.045
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0078	0.0707	0.087
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0671	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0054	0.033	0.0406
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0551	0.8122	0.5
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0046	0.0203	0.025
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0173	0.2203	0.2713
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.016	0.2	0.2463
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0046	0.0203	0.1203
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0551	0.8122	1
Echinococcus granulosus	twitchin	0.0053	0.0316	0.039
Echinococcus multilocularis	NCK adaptor protein	0.0065	0.0504	0.062
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0203	0.0203
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Onchocerca volvulus		0.005	0.0267	0.0287
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0551	0.8122	1
Schistosoma mansoni	tyrosine kinase	0.0046	0.0203	0.075
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0046	0.0203	0.025
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Brugia malayi	Voltage-dependent L-type calcium channel beta-2 subunit	0.036	0.5126	0.5126
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0504	0.0504
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine protein kinase Blk	0.0173	0.2203	0.2713
Brugia malayi	SH2 domain containing protein	0.0046	0.0203	0.0203
Schistosoma mansoni	tyrosine kinase	0.0078	0.0707	0.261
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0203	0.0203
Echinococcus multilocularis	tyrosine kinase	0.0046	0.0203	0.025
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0551	0.8122	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0551	0.8122	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0206	0.2707	0.3333
Brugia malayi	hypothetical protein	0.0046	0.0203	0.0203
Loa Loa (eye worm)	TK protein kinase	0.0173	0.2203	0.2203
Brugia malayi	Variant SH3 domain containing protein	0.0065	0.0504	0.0504
Schistosoma mansoni	tyrosine kinase	0.0078	0.0707	0.261
Echinococcus granulosus	mitogen activated protein kinase 14	0.0551	0.8122	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus multilocularis	Immunoglobulin	0.0041	0.0122	0.015
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0551	0.8122	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0173	0.2203	0.2713
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0065	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0065	0.0504	0.0504
Echinococcus granulosus	mitogen activated protein kinase 11	0.0551	0.8122	1
Schistosoma mansoni	tyrosine kinase	0.0046	0.0203	0.075
Brugia malayi	P38 map kinase family protein 2	0.0551	0.8122	0.8122
Schistosoma mansoni	growth factor receptor-bound protein	0.0065	0.0504	0.1861
Onchocerca volvulus		0.0046	0.0203	0.0218
Schistosoma mansoni	nck2/grb4	0.0065	0.0504	0.1861
Echinococcus multilocularis	c src tyrosine kinase	0.0078	0.0707	0.087
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0078	0.0707	0.261
Schistosoma mansoni	tyrosine kinase	0.0206	0.2707	1
Echinococcus granulosus	NCK adaptor protein	0.0065	0.0504	0.062
Loa Loa (eye worm)	SRC-1	0.0206	0.2707	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0203	0.0203
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Echinococcus granulosus	neuroglian	0.0051	0.0285	0.0351
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0065	0.0504	0.1861
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0173	0.2203	0.2713
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0203	0.0203
Onchocerca volvulus		0.0046	0.0203	0.0218
Echinococcus multilocularis	neuroglian	0.0051	0.0285	0.0351
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0065	0.0504	0.062
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0551	0.8122	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.016	0.2	0.2463
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Schistosoma mansoni	high voltage-activated calcium channel beta subunit 2	0.0175	0.2221	0.8207
Echinococcus granulosus	growth factor receptor bound protein 2	0.0065	0.0504	0.062
Brugia malayi	Peripheral plasma membrane protein CASK	0.0048	0.0235	0.0235
Onchocerca volvulus		0.0046	0.0203	0.0218
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0551	0.8122	1
Entamoeba histolytica	protein kinase, putative	0.014	0.1687	1
Echinococcus granulosus	Immunoglobulin	0.0041	0.0122	0.015
Loa Loa (eye worm)	TK/FER protein kinase	0.0046	0.0203	0.0203
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0206	0.2707	0.3333
Schistosoma mansoni	growth factor receptor-bound protein	0.0065	0.0504	0.1861
Onchocerca volvulus		0.0046	0.0203	0.0218
Echinococcus granulosus	defective proboscis extension response	0.0041	0.0122	0.015
Brugia malayi	Sex muscle abnormal protein 5	0.0065	0.0504	0.0504
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0206	0.2707	0.3333
Onchocerca volvulus		0.0604	0.8951	0.9607
Brugia malayi	hypothetical protein	0.0041	0.0122	0.0122
Echinococcus multilocularis	tyrosine protein kinase HCK	0.014	0.1687	0.2077
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0208	0.2738	0.3372
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0551	0.8122	0.8122
Brugia malayi	SH2 domain containing protein	0.0046	0.0203	0.0203
Onchocerca volvulus		0.0046	0.0203	0.0218
Brugia malayi	protein-tyrosine kinase	0.0173	0.2203	0.2203
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0046	0.0203	0.025
Echinococcus granulosus	high voltage activated calcium channel beta	0.0175	0.2221	0.2735
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0035	0.0032	0.0187
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0203	0.0203
Schistosoma mansoni	cell adhesion molecule	0.0054	0.033	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0078	0.0707	0.087
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0206	0.2707	0.3333
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0206	0.2707	0.3333
Loa Loa (eye worm)	hypothetical protein	0.0054	0.033	0.033
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0493	0.0493
Brugia malayi	Variant SH3 domain containing protein	0.0065	0.0504	0.0504
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0206	0.2707	0.3333
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0041	0.0122	0.045
Schistosoma mansoni	tyrosine kinase	0.0037	0.0058	0.0213
Brugia malayi	Fibronectin type III domain containing protein	0.0041	0.0122	0.0122
Echinococcus multilocularis	tyrosine protein kinase shark	0.0046	0.0203	0.025
Entamoeba histolytica	protein kinase, putative	0.0035	0.0032	0.0187
Echinococcus multilocularis	high voltage activated calcium channel beta	0.0175	0.2221	0.2735
Onchocerca volvulus	Tyrosine kinase homolog	0.0627	0.9317	1
Echinococcus multilocularis	Immunoglobulin	0.0041	0.0122	0.015
Schistosoma mansoni	tyrosine kinase	0.0206	0.2707	1
Echinococcus granulosus	roundabout 2	0.0064	0.0493	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0122	0.0122
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0206	0.2707	0.3333
Schistosoma mansoni	cell polarity protein	0.0048	0.0235	0.087
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0206	0.2707	0.3333

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.11 uM	Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay	ChEMBL.	19815411
Inhibition (binding)	= 98.7 %	Inhibition of human ERG current at 1 uM	ChEMBL.	19815411

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: CHEMBL1086621

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 1111650