Detailed information for compound 331432
Basic information
Technical information
- Name: Unnamed compound
- MW: 381.511 | Formula: C23H31N3O2
-
H donors: 1
H acceptors: 1
LogP: 3.29
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCCOc1ccc(cc1)CN1CC[C@@H](C1)NC(=O)c1ccccc1)C
- InChi: 1S/C23H31N3O2/c1-25(2)14-6-16-28-22-11-9-19(10-12-22)17-26-15-13-21(18-26)24-23(27)20-7-4-3-5-8-20/h3-5,7-12,21H,6,13-18H2,1-2H3,(H,24,27)/t21-/m0/s1
- InChiKey: CZBVRSQZYXPXJA-NRFANRHFSA-N
Network
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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 | urotensin 2 receptor | Starlite/ChEMBL | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Mycobacterium tuberculosis | Probable glutamine-binding lipoprotein GlnH (GLNBP) | 0.0041 | 0.114 | 0.5 |
| Brugia malayi | nuclear receptor RXR | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0056 | 0.3203 | 0.0908 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Brugia malayi | tailless protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Chlamydia trachomatis | glutamine binding protein | 0.0041 | 0.114 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Mycobacterium ulcerans | glutamine-binding lipoprotein GlnH | 0.0041 | 0.114 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0109 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0056 | 0.3203 | 0.0908 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0057 | 0.3325 | 0.3325 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0057 | 0.3325 | 0.3325 |
| Brugia malayi | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0109 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | steroid hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0109 | 1 | 1 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein | 0.0041 | 0.114 | 0.5 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0057 | 0.3325 | 0.3325 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0109 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein (hisJ) | 0.0041 | 0.114 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0109 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Chlamydia trachomatis | arginine ABC transporter substrate-binding protein ArtJ | 0.0041 | 0.114 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0057 | 0.3325 | 0.1071 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0057 | 0.3325 | 0.1071 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0109 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0051 | 0.2525 | 0.2525 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0057 | 0.3325 | 0.1071 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0109 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0109 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | ecdysone receptor | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0109 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0057 | 0.3325 | 0.1071 |
| Schistosoma mansoni | coup transcription factor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | nuclear receptor RXR | 0.0057 | 0.3325 | 0.3325 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0056 | 0.3203 | 0.0908 |
| Brugia malayi | nuclear hormone receptor | 0.0109 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0109 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0109 | 1 | 1 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0051 | 0.2525 | 0.2525 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | conserved hypotetical protein | 0.0051 | 0.2525 | 0.2525 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0051 | 0.2525 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3325 | 0.3325 |
| Onchocerca volvulus | 0.0109 | 1 | 1 | |
| Brugia malayi | hypothetical protein | 0.0051 | 0.2525 | 0.2525 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0109 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = -5.6 | Binding affinity using [125I]-hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor | ChEMBL. | 15936190 |
| Log Ki (binding) | = 5.6 | Binding affinity using [125I]-hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor | ChEMBL. | 15936190 |
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.
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
No external resources registered for this compound
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.