TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.592 | Formula: C32H30N2O3
H donors: 3 H acceptors: 2 LogP: 4.76 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c3c1O[C@H]1[C@]43CCN(C(C2)[C@]4(O)Cc2c1[nH]c1c2c(ccc1)c1ccccc1)CC1CC1
InChi: 1S/C32H30N2O3/c35-24-12-11-20-15-25-32(36)16-22-26-21(19-5-2-1-3-6-19)7-4-8-23(26)33-28(22)30-31(32,27(20)29(24)37-30)13-14-34(25)17-18-9-10-18/h1-8,11-12,18,25,30,33,35-36H,9-10,13-17H2/t25?,30-,31+,32-/m1/s1
InChiKey: BODOIOJWEKAOMM-WJLBIJKKSA-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
Entamoeba histolytica	PH domain containing protein kinase, putative	0.015	0.0294	0.0616
Schistosoma mansoni	atypical protein kinase C	0.0334	0.243	0.2226
Echinococcus multilocularis	protein kinase c epsilon type	0.0497	0.4331	0.4178
Echinococcus granulosus	protein kinase c eta type	0.0147	0.0263	0.0018
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.0722	0.0472
Brugia malayi	protein kinase C3,putative	0.0151	0.0315	0.0068
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0276	0.176	0.2325
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0151	0.0315	0.0071
Echinococcus granulosus	Rac GTPase activating protein 1	0.0147	0.0263	0.0018
Echinococcus multilocularis	protein kinase c iota type	0.0334	0.243	0.2226
Entamoeba histolytica	protein kinase, putative	0.0187	0.0722	0.9041
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.0722	0.0472
Schistosoma mansoni	serine/threonine protein kinase	0.0985	1	1
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.017	0.0525	0.027
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0191	0.0771	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0776	0.757	1
Loa Loa (eye worm)	hypothetical protein	0.0416	0.3393	0.4482
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0187	0.0722	0.0489
Loa Loa (eye worm)	hypothetical protein	0.017	0.0525	0.0694
Echinococcus granulosus	raf serine:threonine protein kinase	0.0147	0.0263	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0629	0.5862	0.7744
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5101	0.6738
Echinococcus granulosus	N chimaerin	0.0147	0.0263	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0416	0.3393	0.4482
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0328	0.236	0.2154
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0276	0.176	0.1965
Echinococcus multilocularis	myotubularin protein 13	0.0151	0.0311	0.005
Schistosoma mansoni	serine/threonine protein kinase	0.0497	0.4331	0.4178
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.0722	0.0472
Schistosoma mansoni	protein kinase C	0.017	0.0525	0.027
Trichomonas vaginalis	AGC family protein kinase	0.0187	0.0722	0.5168
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0187	0.0722	0.0472
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0187	0.0722	0.0954
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0191	0.0771	0.5
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0129	0.0052	0.0069
Entamoeba histolytica	protein kinase, putative	0.0191	0.0771	1
Brugia malayi	protein kinase C II.	0.0497	0.4331	0.5337
Brugia malayi	Pleckstrin Homology Domain	0.0151	0.0311	0.0064
Echinococcus granulosus	Diacylglycerol kinase theta	0.0147	0.0263	0.0018
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0151	0.0315	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0603	0.556	0.7345
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.5916	0.5806
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.017	0.0525	0.0287
Onchocerca volvulus		0.017	0.0525	0.1548
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0187	0.0722	0.0954
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Echinococcus granulosus	myotubularin protein 13	0.0151	0.0311	0.0068
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0187	0.0722	0.0472
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0985	1	1
Echinococcus granulosus	unc 13 munc13	0.017	0.0525	0.0287
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0147	0.0263	0.0347
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0147	0.0263	0.0347
Brugia malayi	Protein kinase c protein 2	0.0803	0.7885	1
Schistosoma mansoni	serine/threonine protein kinase	0.0151	0.0315	0.0054
Schistosoma mansoni	serine/threonine protein kinase	0.0985	1	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0629	0.5862	0.5751
Onchocerca volvulus		0.0276	0.1757	0.5177
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0151	0.0315	0.0054
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0147	0.0263	0.0347
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0187	0.0722	0.0954
Brugia malayi	C1-like domain containing protein	0.0276	0.176	0.1965
Echinococcus granulosus	serine:threonine protein kinase N2	0.0187	0.0722	0.0489
Schistosoma mansoni	vav2	0.0151	0.0311	0.005
Echinococcus multilocularis	unc 13 (munc13)	0.017	0.0525	0.027
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0187	0.0722	0.0489
Echinococcus multilocularis	RNA directed DNA polymerase	0.0629	0.5862	0.5751
Onchocerca volvulus		0.0416	0.3393	1
Loa Loa (eye worm)	raf kinase	0.0147	0.0263	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0311	0.0411
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Toxoplasma gondii	AGC kinase	0.0187	0.0722	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0187	0.0722	0.0954
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Schistosoma mansoni	unc-13 (munc13)	0.017	0.0525	0.027
Entamoeba histolytica	protein kinase, putative	0.0191	0.0771	1
Echinococcus multilocularis	serine threonine protein kinase	0.0838	0.8292	0.8246
Schistosoma mansoni	unc-13 (munc13)	0.017	0.0525	0.027
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0187	0.0722	0.0954
Brugia malayi	p70 ribosomal S6 kinase beta	0.0187	0.0722	0.0603
Echinococcus granulosus	protein kinase c iota type	0.0334	0.243	0.224
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0147	0.0263	0.0018
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.5916	0.5813
Brugia malayi	Protein kinase domain containing protein	0.0191	0.0771	0.0667
Echinococcus granulosus	NDR protein kinase	0.0187	0.0722	0.0489
Entamoeba histolytica	protein kinase, putative	0.0187	0.0722	0.9041
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0497	0.4331	0.5721
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Schistosoma mansoni	protein kinase C mu	0.0276	0.176	0.1538
Schistosoma mansoni	serine/threonine protein kinase	0.0151	0.0315	0.0054
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0147	0.0263	0.0347
Brugia malayi	Protein kinase domain containing protein	0.0187	0.0722	0.0603
Echinococcus granulosus	RNA directed DNA polymerase	0.0629	0.5862	0.5758
Brugia malayi	Protein kinase domain containing protein	0.0151	0.0315	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0271	0.1708	0.2256
Trichomonas vaginalis	AGC family protein kinase	0.0191	0.0771	1
Trichomonas vaginalis	AGC family protein kinase	0.0187	0.0722	0.5168
Schistosoma mansoni	serine/threonine kinase	0.0187	0.0722	0.0472
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0187	0.0722	0.0954
Onchocerca volvulus		0.0271	0.1708	0.5034
Trichomonas vaginalis	AGC family protein kinase	0.0187	0.0722	0.5168
Brugia malayi	Protein kinase domain containing protein	0.0187	0.0722	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1757	0.232
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0187	0.0722	0.0472
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0187	0.0722	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0416	0.3393	0.4482
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0263	0.0347
Echinococcus granulosus	protein kinase c epsilon type	0.0497	0.4331	0.4188
Echinococcus granulosus	protein kinase C gamma type	0.0838	0.8292	0.8249
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0187	0.0722	0.0472
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.0722	0.0472
Brugia malayi	Hr1 repeat family protein	0.0187	0.0722	0.0603
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0187	0.0722	0.0472
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0656	0.6177	0.8159

Activities

Activity type	Activity value	Assay description	Source	Reference
Log Ki (binding)	= 5.53	Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]-U-69,593	ChEMBL.	15743203
Log Ki (binding)	= 5.82	Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]-DAMGO	ChEMBL.	15743203
Log Ki (binding)	= 7.28	Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]-DADLE	ChEMBL.	15743203

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: 424170

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 338587