Detailed information for compound 974991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.592 | Formula: C29H33N3O
  • H donors: 0 H acceptors: 1 LogP: 5.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CN(C2(C1=O)CCN(CC2)C(c1ccccc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C29H33N3O/c1-2-20-31-23-32(26-16-10-5-11-17-26)29(28(31)33)18-21-30(22-19-29)27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-17,27H,2,18-23H2,1H3
  • InChiKey: NAULSWWRXJIQAH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0153 0.0058 0.0058
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Echinococcus granulosus rho-associated protein kinase 1 0.0307 0.1984 0.3178
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 0.6118 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0156 0.0096 0.0063
Brugia malayi Protein kinase c protein 2 0.0271 0.1538 0.1538
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0164 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.0691 0.6804 0.6804
Echinococcus granulosus protein kinase c epsilon type 0.061 0.5783 0.9446
Brugia malayi Protein kinase domain containing protein 0.0153 0.0058 0.0058
Toxoplasma gondii AGC kinase 0.0153 0.0058 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0164 0.0188 0.0188
Trichomonas vaginalis AGC family protein kinase 0.0153 0.0058 0.6725
Echinococcus multilocularis serine threonine protein kinase 0.0321 0.2161 0.347
Entamoeba histolytica protein kinase, putative 0.0155 0.0083 0.0102
Brugia malayi C1-like domain containing protein 0.0164 0.0188 0.0188
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0946 1 1
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.1344 0.1344
Echinococcus granulosus serine:threonine protein kinase N2 0.0422 0.3428 0.5561
Loa Loa (eye worm) AGC/AKT protein kinase 0.0155 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.016 0.0136 0.0136
Echinococcus multilocularis protein kinase c iota type 0.0253 0.1306 0.206
Echinococcus granulosus serine:threonine protein kinase N2 0.0269 0.1504 0.2387
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Schistosoma mansoni atypical protein kinase C 0.0253 0.1306 0.2181
Echinococcus multilocularis rho associated protein kinase 0.0307 0.1984 0.3178
Schistosoma mansoni serine/threonine protein kinase 0.0422 0.3428 0.5887
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0153 0.0058 0.0058
Echinococcus multilocularis serine:threonine protein kinase N2 0.0422 0.3428 0.5561
Schistosoma mansoni serine/threonine protein kinase 0.0307 0.1984 0.3364
Trichomonas vaginalis AGC family protein kinase 0.0153 0.0058 0.6725
Onchocerca volvulus 0.0162 0.0162 0.0038
Echinococcus multilocularis serine:threonine protein kinase N2 0.0499 0.4393 0.7153
Entamoeba histolytica protein kinase, putative 0.0155 0.0083 0.0102
Loa Loa (eye worm) hypothetical protein 0.0845 0.8727 0.8727
Brugia malayi protein kinase C II. 0.061 0.5783 0.5783
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Echinococcus granulosus RNA directed DNA polymerase 0.0156 0.0096 0.0063
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0153 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0691 0.6804 0.6804
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0156 0.0096 0.0063
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0352 0.2546 1
Schistosoma mansoni serine/threonine protein kinase 0.0421 0.3409 0.5855
Echinococcus multilocularis protein kinase c epsilon type 0.061 0.5783 0.9446
Echinococcus granulosus protein kinase C gamma type 0.0321 0.2161 0.347
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0153 0.0058 0.0058
Onchocerca volvulus 0.0691 0.6804 1
Schistosoma mansoni serine/threonine protein kinase 0.0421 0.3409 0.5855
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0153 0.0058 0.0058
Brugia malayi Protein kinase domain containing protein 0.0155 0.0083 0.0083
Echinococcus granulosus protein kinase c iota type 0.0253 0.1306 0.206
Loa Loa (eye worm) hypothetical protein 0.0791 0.8052 0.8052
Echinococcus granulosus tm gpcr rhodopsin 0.0636 0.6118 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0153 0.0058 0.0058
Trichomonas vaginalis AGC family protein kinase 0.0153 0.0058 0.6725
Brugia malayi Protein kinase domain containing protein 0.0153 0.0058 0.0058
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0172 0.0289 0.0289
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0421 0.3409 0.553
Brugia malayi Hr1 repeat family protein 0.0422 0.3428 0.3428
Schistosoma mansoni serine/threonine protein kinase 0.061 0.5783 1
Trichomonas vaginalis AGC family protein kinase 0.0155 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0096 0.0096
Trypanosoma brucei rac serine-threonine kinase, putative 0.0155 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.0162 0.0162
Onchocerca volvulus 0.0307 0.1984 0.2771
Onchocerca volvulus 0.0303 0.1931 0.2692
Schistosoma mansoni protein kinase C mu 0.0164 0.0188 0.0228
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.061 0.5783 0.5783
Loa Loa (eye worm) AGC/PKN protein kinase 0.0422 0.3428 0.3428
Echinococcus multilocularis serine:threonine protein kinase N2 0.0269 0.1504 0.2387
Loa Loa (eye worm) hypothetical protein 0.0691 0.6804 0.6804
Echinococcus granulosus Protein kinase C brain isozyme 0.0421 0.3409 0.553
Echinococcus granulosus serine:threonine protein kinase N2 0.035 0.2521 0.4065

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34 nM Displacement of [125I]nociceptin from human NOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 1342 nM Displacement of [125I]diprenorphine from human KOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 11755 nM Displacement of [125I]diprenorphine from human MOP expressed in CHO cells ChEMBL. 19147350
Ki (binding) = 15325 nM Displacement of [125I]diprenorphine from human DOP expressed in CHO cells ChEMBL. 19147350

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

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.