TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 481.549 | Formula: C29H30F3NO2
H donors: 1 H acceptors: 1 LogP: 7.3 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(C[C@@H]1O2)CCc1ccccc1C(F)(F)F
InChi: 1S/C29H30F3NO2/c30-29(31,32)24-11-5-4-10-22(24)14-17-33-18-16-28(15-6-9-21-7-2-1-3-8-21)25-19-23(34)12-13-26(25)35-27(28)20-33/h1-5,7-8,10-13,19,27,34H,6,9,14-18,20H2/t27-,28-/m0/s1
InChiKey: QBIYHZOXJQXVGU-NSOVKSMOSA-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	opioid receptor, kappa 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0112	0.087	0.087
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Echinococcus multilocularis	cysteine protease	0.0112	0.087	0.087
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0112	0.087	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0078	0.0277	0.2606
Loa Loa (eye worm)	ctsf protein	0.0112	0.087	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0112	0.087	0.8189
Giardia lamblia	Cathepsin B precursor	0.0123	0.1062	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Echinococcus granulosus	cathepsin l1	0.0078	0.0277	0.0277
Onchocerca volvulus		0.0112	0.087	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0112	0.087	0.1323
Loa Loa (eye worm)	cysteine protease	0.0112	0.087	0.1323
Echinococcus multilocularis	cathepsin L cysteine protease	0.0112	0.087	0.087
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0112	0.087	0.087
Entamoeba histolytica	cysteine proteinase, putative	0.0112	0.087	1
Plasmodium vivax	vivapain-2	0.0112	0.087	1
Echinococcus multilocularis	cathepsin b	0.0334	0.476	0.476
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0112	0.087	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Echinococcus granulosus	cathepsin b	0.0334	0.476	0.476
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0112	0.087	0.087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.087	0.1828
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0078	0.0277	0.0582
Echinococcus granulosus	cathepsin b	0.0334	0.476	0.476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0334	0.476	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0112	0.087	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Onchocerca volvulus		0.0112	0.087	1
Onchocerca volvulus	Cathepsin L homolog	0.0112	0.087	1
Entamoeba histolytica	cysteine protease, putative	0.0112	0.087	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.087	0.1828
Brugia malayi	cathepsin L-like precursor	0.0078	0.0277	0.0582
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.087	0.1828
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Echinococcus multilocularis	cathepsin L cysteine protease	0.0112	0.087	0.087
Loa Loa (eye worm)	cathepsin B	0.0123	0.1062	0.1752
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0123	0.1062	1
Entamoeba histolytica	cysteine proteinase, putative	0.0078	0.0277	0.3182
Giardia lamblia	Cathepsin B precursor	0.0123	0.1062	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0078	0.0277	0.2606
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Trypanosoma cruzi	cruzipain precursor, putative	0.0112	0.087	0.1828
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0112	0.087	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0112	0.087	0.087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.087	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0334	0.476	1
Giardia lamblia	Cathepsin B precursor	0.0123	0.1062	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0078	0.0277	0.0582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0123	0.1062	0.2232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Plasmodium vivax	vivapain-2	0.0112	0.087	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0078	0.0277	0.0582
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0112	0.087	0.1323
Onchocerca volvulus		0.0112	0.087	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0123	0.1062	0.2232
Onchocerca volvulus		0.0112	0.087	1
Brugia malayi	Cathepsin L-like precursor	0.0112	0.087	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0334	0.476	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0112	0.087	0.1828
Echinococcus multilocularis	cysteine protease	0.0112	0.087	0.087
Onchocerca volvulus		0.0112	0.087	1
Brugia malayi	Cathepsin L-like precursor	0.0078	0.0277	0.0582
Brugia malayi	cathepsin B-like cysteine proteinase	0.0334	0.476	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0334	0.476	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189
Toxoplasma gondii	cathepsin B	0.0123	0.1062	1
Onchocerca volvulus		0.0112	0.087	1
Onchocerca volvulus	Cathepsin L homolog	0.0112	0.087	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0078	0.0277	0.0582
Onchocerca volvulus	Cathepsin F homolog	0.0112	0.087	1
Onchocerca volvulus		0.0112	0.087	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0112	0.087	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Echinococcus granulosus	cathepsin l1	0.0112	0.087	0.087
Schistosoma mansoni	cathepsin F (C01 family)	0.0112	0.087	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0112	0.087	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0123	0.1062	1
Echinococcus multilocularis	cathepsin b	0.0334	0.476	0.476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.087	0.8189
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0123	0.1062	1
Loa Loa (eye worm)	fibroinase	0.0112	0.087	0.1323
Brugia malayi	Papain family cysteine protease containing protein	0.0112	0.087	0.1828
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0334	0.476	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.087	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0334	0.476	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.087	0.8189

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 229 nM	Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method	ChEMBL.	25599950
Ki (binding)	= 351 nM	Displacement of [3H]DAMGO from human recombinant opioid mu receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method	ChEMBL.	25599950
Ki (binding)	= 795 nM	Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method	ChEMBL.	25599950

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: CHEMBL3409107

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 1933120