TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.417 | Formula: C19H25F2N3O3
H donors: 1 H acceptors: 3 LogP: 0.41 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1CCN(C1)CC1CN(CCN1C(=O)Cc1cc(F)cc(c1)F)C(=O)C
InChi: 1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17?,18-/m0/s1
InChiKey: WLZKXQIQNDDGFA-ZVAWYAOSSA-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	No 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
Echinococcus granulosus	ecdysone induced protein 78C	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0064	0.0152	0.021
Loa Loa (eye worm)	matrix metalloproteinase	0.0534	0.2265	0.3995
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0016	0.0023
Onchocerca volvulus		0.0085	0.0248	0.0248
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0064	0.0152	0.0177
Brugia malayi	Hemopexin family protein	0.0757	0.3268	0.4519
Loa Loa (eye worm)	hypothetical protein	0.065	0.2788	0.4918
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0016	0.0029
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.065	0.2788	0.3855
Loa Loa (eye worm)	steroid hormone receptor	0.0064	0.0152	0.0268
Onchocerca volvulus		0.0064	0.0152	0.0152
Brugia malayi	photoreceptor-specific nuclear receptor	0.0064	0.0152	0.021
Onchocerca volvulus	Protein ultraspiracle homolog	0.0064	0.0152	0.0152
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0064	0.0152	0.0177
Schistosoma mansoni	coup transcription factor	0.0064	0.0152	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Brugia malayi	hypothetical protein	0.0034	0.0016	0.0023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0064	0.0152	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0534	0.2265	0.3995
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0534	0.2265	0.693
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0064	0.0152	0.021
Loa Loa (eye worm)	matrixin family protein	0.1291	0.5669	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0064	0.0152	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0064	0.0152	0.021
Onchocerca volvulus	DNA polymerase alpha catalytic subunit homolog	0.0074	0.0195	0.0195
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0664	0.2852	0.5031
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0064	0.0152	0.0268
Schistosoma mansoni	thyroid hormone receptor	0.0064	0.0152	0.0465
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0085	0.0248	0.076
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0064	0.0152	0.0465
Brugia malayi	Matrixin family protein	0.0534	0.2265	0.3132
Mycobacterium ulcerans	hydrolase	0.065	0.2788	0.5
Schistosoma mansoni	hypothetical protein	0.0757	0.3268	1
Brugia malayi	hypothetical protein	0.0034	0.0016	0.0023
Brugia malayi	Steroid receptor seven-up type 2	0.0064	0.0152	0.021
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0016	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Echinococcus granulosus	FTZ F1 alpha	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0634	0.2716	0.4791
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0064	0.0152	0.021
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0064	0.0152	0.0465
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.1941	0.8592	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0034	0.0016	0.0019
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0034	0.0016	0.005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0064	0.0152	0.0268
Brugia malayi	Telomerase reverse transcriptase	0.1638	0.7232	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0064	0.0152	0.0465
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0064	0.0152	0.021
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0064	0.0152	0.021
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1941	0.8592	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0064	0.0152	0.021
Toxoplasma gondii	RNA-directed DNA polymerase	0.0616	0.2633	1
Trypanosoma brucei	telomerase reverse transcriptase	0.0616	0.2633	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0016	0.0029
Brugia malayi	Nuclear hormone receptor-like 1	0.0064	0.0152	0.021
Brugia malayi	nuclear hormone receptor	0.0064	0.0152	0.021
Onchocerca volvulus	Bile acid receptor homolog	0.0064	0.0152	0.0152
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.039	0.1618	0.1883
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0698	0.3004	0.3004
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0064	0.0152	0.0177
Plasmodium falciparum	telomerase reverse transcriptase	0.0616	0.2633	0.5
Brugia malayi	Matrixin family protein	0.0534	0.2265	0.3132
Onchocerca volvulus		0.0757	0.3268	0.3268
Brugia malayi	Matrixin family protein	0.0534	0.2265	0.3132
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0034	0.0016	0.005
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0064	0.0152	0.021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0064	0.0152	0.0268
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0064	0.0152	0.0268
Brugia malayi	Cation transporter family protein	0.0085	0.0248	0.0344
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0085	0.0248	0.076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0064	0.0152	0.0177
Brugia malayi	Matrixin family protein	0.1291	0.5669	0.7839
Onchocerca volvulus	Matrilysin homolog	0.1184	0.5189	0.5189
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0064	0.0152	0.0177
Onchocerca volvulus		0.0534	0.2265	0.2265
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0043	0.0059	0.0082
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0616	0.2633	1
Loa Loa (eye worm)	hypothetical protein	0.0534	0.2265	0.3995
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0064	0.0152	0.0177
Onchocerca volvulus		0.0085	0.0248	0.0248
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0016	0.0029
Brugia malayi	nuclear hormone receptor	0.0664	0.2852	0.3943
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0016	0.0029
Schistosoma mansoni	retinoic acid receptor RXR	0.0424	0.177	0.5417
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0054	0.0105	0.0321
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0064	0.0152	0.021
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0248	0.0438
Brugia malayi	ecdysteroid receptor	0.0064	0.0152	0.021
Echinococcus multilocularis	ecdysone induced protein 78C	0.0064	0.0152	0.0177
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0054	0.0105	0.0122
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0064	0.0152	0.0465
Giardia lamblia	Telomerase catalytic subunit	0.0616	0.2633	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0064	0.0152	0.0465
Leishmania major	telomerase reverse transcriptase, putative	0.0616	0.2633	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0064	0.0152	0.021
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Brugia malayi	nuclear receptor NHR-88	0.0064	0.0152	0.021
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0195	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0248	0.0438
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0064	0.0152	0.0177
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0034	0.0016	0.0019
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0064	0.0152	0.021
Schistosoma mansoni	RAR-like nuclear receptor	0.0064	0.0152	0.0465
Brugia malayi	Nuclear hormone receptor-like 1	0.0034	0.0016	0.0023
Onchocerca volvulus		0.0085	0.0248	0.0248
Brugia malayi	Matrixin family protein	0.0534	0.2265	0.3132
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0064	0.0152	0.0465
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0064	0.0152	0.021
Loa Loa (eye worm)	matrixin family protein	0.1184	0.5189	0.9153
Schistosoma mansoni	nuclear hormone receptor	0.0064	0.0152	0.0465
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0616	0.2633	0.5
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0054	0.0105	0.0122
Echinococcus multilocularis	FTZ F1 alpha	0.0064	0.0152	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0534	0.2265	0.3995
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1184	0.5189	0.5189
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0034	0.0016	0.0029
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0064	0.0152	0.0465
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0424	0.177	0.206
Loa Loa (eye worm)	hypothetical protein	0.008	0.0222	0.0391
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0616	0.2633	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0064	0.0152	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0064	0.0152	0.0268
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.065	0.2788	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0064	0.0152	0.021
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0152	0.0268
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0064	0.0152	0.0268
Brugia malayi	steroid hormone receptor	0.0064	0.0152	0.021
Brugia malayi	nuclear receptor RXR	0.0034	0.0016	0.0023
Onchocerca volvulus	Matrilysin homolog	0.0534	0.2265	0.2265
Schistosoma mansoni	thyroid hormone receptor	0.0064	0.0152	0.0465
Mycobacterium leprae	PROBABLE HYDROLASE	0.065	0.2788	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.006 mg kg-1	Tested in vivo for antinociceptive activity using the mouse acetylcholine induced abdominal constriction test by intracerebroventricular (i.c.v.) administration	ChEMBL.	No reference
ED50 (functional)	= 0.006 mg kg-1	Tested in vivo for antinociceptive activity using the mouse acetylcholine induced abdominal constriction test by intracerebroventricular (i.c.v.) administration	ChEMBL.	No reference
ED50 (functional)	= 2.5 mg kg-1	Tested in vivo for antinociceptive activity using the mouse acetylcholine induced abdominal constriction test by subcutaneous (s.c.) administration	ChEMBL.	No reference
ED50 (functional)	= 2.5 mg kg-1	Tested in vivo for antinociceptive activity using the mouse acetylcholine induced abdominal constriction test by subcutaneous (s.c.) administration	ChEMBL.	No reference
IC50 (functional)	= 4.6 nM	Agonistic activity at kappa opioid receptor of rabbit vas deferens	ChEMBL.	No reference
IC50 (functional)	= 4.6 nM	Agonistic activity at kappa opioid receptor of rabbit vas deferens	ChEMBL.	No reference
logD	= 0.3	Lipophilicity of the compound was expressed as Log D	ChEMBL.	No reference
Ratio (functional)	= 417	Ratio of antinociceptive activity measured using mouse acetylcholine induced abdominal constriction test by s.c. administration to that done by i.c.v.	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: CHEMBL22544

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 28748