TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.542 | Formula: C31H37IN2O3
H donors: 0 H acceptors: 0 LogP: 5.56 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1OC)C13CCN(C(C2)[C@]23C=C[C@]3([C@H]1N=C([C@]3(C2)C)c1ccccc1)OC)C.CI
InChi: 1S/C30H34N2O3.CH3I/c1-27-18-28-13-14-30(27,35-5)26(31-25(27)19-9-7-6-8-10-19)29(28)15-16-32(2)22(28)17-20-11-12-21(33-3)24(34-4)23(20)29;1-2/h6-14,22,26H,15-18H2,1-5H3;1H3/t22?,26-,27-,28+,29?,30?;/m0./s1
InChiKey: NRWFMKPYVXIEER-PCFYKILVSA-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	cyclic nucleotide gated cation channel alpha 3	0.0055	0.0142	0.0142
Brugia malayi	hypothetical protein	0.0174	0.0709	0.0709
Trypanosoma brucei	Flagellar Member 6	0.0037	0.0054	0.0054
Echinococcus multilocularis	hexokinase	0.2112	1	1
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0037	0.0054	0.0054
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0037	0.0054	0.0054
Loa Loa (eye worm)	hexokinase	0.2112	1	1
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0037	0.0054	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0055	0.0142	0.0142
Echinococcus multilocularis	hexokinase	0.2112	1	1
Schistosoma mansoni	60S ribosomal protein L21	0.0044	0.0088	0.0088
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0054	0.0409
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0166	0.0675	0.0625
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0037	0.0054	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0055	0.0142	0.0142
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0162	0.0653	0.0653
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0037	0.0054	0.5
Loa Loa (eye worm)	hexokinase type II	0.2112	1	1
Echinococcus granulosus	hexokinase	0.2112	1	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0055	0.0142	0.0088
Brugia malayi	Hexokinase family protein	0.0654	0.301	0.301
Leishmania major	hexokinase, putative	0.2112	1	1
Plasmodium falciparum	hexokinase	0.2112	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0088	0.0088
Loa Loa (eye worm)	hexokinase	0.2112	1	1
Mycobacterium ulcerans	glutaminase	0.0299	0.1312	1
Schistosoma mansoni	serine/threonine protein kinase	0.0037	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0709	0.0659
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0037	0.0054	0.0054
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0142	0.0142
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0049	0.0112	0.0059
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0054	0.0409
Onchocerca volvulus		0.2112	1	1
Echinococcus granulosus	cGMP dependent protein kinase	0.0037	0.0054	0.0054
Onchocerca volvulus		0.2112	1	1
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0037	0.0054	0.0409
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0055	0.0142	0.0142
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0142	0.0142
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.0092	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0166	0.0675	0.0675
Echinococcus multilocularis	hexokinase	0.2112	1	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0055	0.0142	0.0088
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0037	0.0054	0.0054
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0055	0.0142	0.0142
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0037	0.0054	0.0054
Brugia malayi	Hexokinase family protein	0.2112	1	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0055	0.0142	0.0088
Loa Loa (eye worm)	acetyltransferase	0.0166	0.0675	0.0625
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0037	0.0054	0.0054
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0037	0.0054	0.0054
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0081	0.0264	0.0212
Echinococcus granulosus	hexokinase	0.2112	1	1
Toxoplasma gondii	hexokinase	0.2112	1	1
Loa Loa (eye worm)	glutaminase 2	0.0299	0.1312	0.1265
Brugia malayi	hypothetical protein	0.0134	0.052	0.052
Trypanosoma brucei	cAMP response protein 1, putative	0.0037	0.0054	0.0054
Loa Loa (eye worm)	hexokinase	0.1325	0.6228	0.6208
Echinococcus granulosus	voltage gated potassium channel	0.0081	0.0264	0.0264
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0037	0.0054	0.0054
Echinococcus granulosus	hyperpolarization activated cyclic	0.0055	0.0142	0.0142
Schistosoma mansoni	serine/threonine protein kinase	0.0037	0.0054	0.0054
Trypanosoma brucei	cAMP binding protein, putative	0.0037	0.0054	0.0054
Schistosoma mansoni	glutaminase	0.0299	0.1312	0.1312
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.026	0.1125	0.8573
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0055	0.0142	0.0142
Schistosoma mansoni	hexokinase	0.2112	1	1
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0037	0.0054	0.0054
Entamoeba histolytica	hexokinase 1	0.2112	1	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0055	0.0142	0.0088
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0037	0.0054	0.0054
Onchocerca volvulus	Hexokinase homolog	0.1325	0.6228	0.6208
Brugia malayi	acetyltransferase, GNAT family protein	0.0166	0.0675	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0672	0.3096	0.3058
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0055	0.0142	0.0088
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0037	0.0054	0.0054
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0037	0.0054	0.0054
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0037	0.0054	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0142	0.0088
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0054	0.0409
Entamoeba histolytica	hexokinase 2	0.2112	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0055	0.0142	0.0142
Brugia malayi	glutaminase DH11.1	0.0299	0.1312	0.1312
Loa Loa (eye worm)	hexokinase	0.0654	0.301	0.2972
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0037	0.0054	0.5
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0037	0.0054	0.0054
Brugia malayi	Egg laying defective protein 4	0.0037	0.0054	0.0054
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0037	0.0054	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0055	0.0142	0.0088
Loa Loa (eye worm)	glutaminase	0.0299	0.1312	0.1265
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0037	0.0054	0.0054
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0037	0.0054	0.0054
Echinococcus granulosus	hexokinase type 2	0.2112	1	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0037	0.0054	0.0054
Onchocerca volvulus		0.1325	0.6228	0.6208
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0055	0.0142	0.0088
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0037	0.0054	0.0054
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0055	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1036	0.0988
Trypanosoma cruzi	hexokinase, putative	0.2112	1	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0049	0.0112	0.0059
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.0092	0.0039
Onchocerca volvulus	Huntingtin homolog	0.0134	0.052	0.0469
Trypanosoma brucei	hexokinase	0.2112	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0304	0.1335	0.1335
Treponema pallidum	hexokinase (hxk)	0.2112	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0142	0.0142
Mycobacterium leprae	Conserved hypothetical protein	0.0037	0.0054	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0279	0.1213	0.1213
Loa Loa (eye worm)	hypothetical protein	0.1441	0.6782	0.6764
Trypanosoma cruzi	hexokinase, putative	0.2112	1	1
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0037	0.0054	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0081	0.0264	0.0264
Brugia malayi	Hexokinase family protein	0.1325	0.6228	0.6228
Echinococcus multilocularis	voltage gated potassium channel	0.0081	0.0264	0.0212
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0037	0.0054	0.0054
Trypanosoma brucei	hexokinase	0.2112	1	1
Brugia malayi	hexokinase type II	0.0672	0.3096	0.3096
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0081	0.0264	0.0264
Echinococcus multilocularis	hexokinase type 2	0.2112	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0037	0.0054	0.0054
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0037	0.0054	0.0054
Trypanosoma brucei	hexokinase, putative	0.2112	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0264	0.0212
Schistosoma mansoni	voltage-gated potassium channel	0.0081	0.0264	0.0264
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0081	0.0264	0.0264
Trichomonas vaginalis	glutaminase, putative	0.0299	0.1312	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0279	0.1213	0.1213
Schistosoma mansoni	hypothetical protein	0.0037	0.0054	0.0054
Onchocerca volvulus	Huntingtin homolog	0.0134	0.052	0.0469
Onchocerca volvulus		0.0174	0.0709	0.0659
Trypanosoma brucei	protein kinase A regulatory subunit	0.0037	0.0054	0.0054
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0049	0.0112	0.0853
Plasmodium vivax	hexokinase, putative	0.2112	1	1
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0037	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0672	0.3096	0.3058
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0049	0.0112	0.0112
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.026	0.1125	0.8573
Loa Loa (eye worm)	hypothetical protein	0.0134	0.052	0.0469
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0049	0.0112	0.0059
Onchocerca volvulus		0.2112	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0055	0.0142	0.0142
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0055	0.0142	0.1079
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0037	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0134	0.052	0.0469
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0049	0.0112	0.0853
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0037	0.0054	0.5
Leishmania major	hexokinase, putative	0.2112	1	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0054	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0304	0.1335	0.1335
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0279	0.1213	0.1165
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0055	0.0142	0.1079
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0037	0.0054	0.0054
Echinococcus granulosus	hexokinase	0.2112	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0037	0.0054	0.0054
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0279	0.1213	0.1165
Brugia malayi	N-terminal motif family protein	0.0037	0.0054	0.0054
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0037	0.0054	0.0054

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.56 nM	Compound was tested for its ability to displace [3H]-DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO	ChEMBL.	No reference
IC50 (binding)	= 4.67 nM	Compound was tested for its ability to displace [3H]-U-69,593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593	ChEMBL.	No reference
IC50 (binding)	= 34 nM	Compound was tested for its ability to displace [3H]-Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE	ChEMBL.	No reference
IC50 (binding)	= 379.5 nM	Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane	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: 265018

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 165348