Detailed information for compound 1766127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.051 | Formula: C29H34ClN3O4
  • H donors: 3 H acceptors: 3 LogP: 6.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cccc(c1)N1CCN(C[C@@H]1C)C[C@H](C(C)C)NC(=O)c1ccc(c(c1)Cl)Oc1ccccc1O
  • InChi: 1S/C29H34ClN3O4/c1-19(2)25(18-32-13-14-33(20(3)17-32)22-7-6-8-23(34)16-22)31-29(36)21-11-12-27(24(30)15-21)37-28-10-5-4-9-26(28)35/h4-12,15-16,19-20,25,34-35H,13-14,17-18H2,1-3H3,(H,31,36)/t20-,25+/m0/s1
  • InChiKey: OBQLXRWCAJNTDR-NBGIEHNGSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential ion channel A 0.0091 0.3065 0.3505
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0483 0.0316
Loa Loa (eye worm) hypothetical protein 0.0195 0.8323 0.9672
Echinococcus granulosus transient receptor potential ion channel A 0.0091 0.3065 0.3505
Trichomonas vaginalis chromobox protein, putative 0.0067 0.1893 0.1548
Brugia malayi jmjC domain containing protein 0.0092 0.3145 0.3483
Treponema pallidum ATP-dependent RNA helicase 0.0195 0.8323 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.8606 1
Trichomonas vaginalis chromobox protein, putative 0.0067 0.1893 0.1548
Brugia malayi Transient-receptor-potential like protein 0.0035 0.0266 0.0047
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0553 0.0553
Echinococcus granulosus transient receptor potential gamma protein 0.0094 0.3221 0.3699
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0226 0.0263
Brugia malayi Pre-SET motif family protein 0.0201 0.8606 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1471 0.171
Plasmodium falciparum eukaryotic initiation factor 4A 0.0195 0.8323 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.0516 0.0357
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0195 0.8323 1
Plasmodium vivax RNA helicase-1, putative 0.0195 0.8323 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.3221 0.3743
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0195 0.8323 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0195 0.8323 0.8252
Echinococcus granulosus short transient receptor potential channel 6 0.0062 0.1628 0.1731
Echinococcus multilocularis short transient receptor potential channel 6 0.0062 0.1628 0.1731
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0195 0.8323 0.5
Schistosoma mansoni transient receptor potential channel 0.0062 0.1628 0.1731
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0195 0.8323 1
Brugia malayi eukaryotic initiation factor 4A 0.0195 0.8323 0.9663
Echinococcus granulosus chromobox protein 1 0.0067 0.1893 0.2059
Schistosoma mansoni transient receptor potential channel 0.0062 0.1628 0.1731
Echinococcus granulosus TRP transient receptor potential channel 0.0035 0.0266 0.0049
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.3145 0.3605
Echinococcus granulosus short transient receptor potential channel 6 0.0062 0.1628 0.1731
Leishmania major eukaryotic initiation factor 4a, putative 0.0195 0.8323 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0109 0.0127
Schistosoma mansoni chromobox protein 0.0067 0.1893 0.2059
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0195 0.8323 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0094 0.3221 0.3699
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0195 0.8323 0.8252
Echinococcus granulosus chromobox protein 1 0.0067 0.1893 0.2059
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0195 0.8323 0.8323
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0195 0.8323 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0309
Leishmania major eukaryotic initiation factor 4a, putative 0.0195 0.8323 0.5
Schistosoma mansoni chromobox protein 0.0067 0.1893 0.2059
Brugia malayi chromobox protein homolog 3 0.0038 0.0409 0.0218
Echinococcus multilocularis short transient receptor potential channel 6 0.0062 0.1628 0.1731
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0409 0.0409
Brugia malayi Heterochromatin protein 1 0.0067 0.1893 0.1989
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0195 0.8323 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0195 0.8323 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0195 0.8323 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0067 0.1893 0.22
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0553 0.015
Trichomonas vaginalis set domain proteins, putative 0.0229 1 1
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2194 0.2429
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0195 0.8323 0.8252
Onchocerca volvulus 0.004 0.0516 0.0516
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0483 0.0316
Echinococcus multilocularis chromobox protein 1 0.0067 0.1893 0.2059
Loa Loa (eye worm) hypothetical protein 0.0048 0.0939 0.1091
Echinococcus granulosus eukaryotic initiation factor 4A 0.0195 0.8323 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0409 0.0475
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0195 0.8323 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0195 0.8323 1
Schistosoma mansoni transient receptor potential channel 4 0.0094 0.3221 0.3699
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0035 0.0266 0.0049
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0553 0.015
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.3145 0.3605
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0195 0.8323 0.5
Schistosoma mansoni transient receptor potential channel 0.0094 0.3221 0.3699
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1434 0.1666
Echinococcus multilocularis chromobox protein 1 0.0067 0.1893 0.2059

Activities

Activity type Activity value Assay description Source Reference
Ke (functional) = 5 nM Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-stimulated [35S]GTPgammaS binding ChEMBL. 23651437
Ke (functional) = 36 nM Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding ChEMBL. 23651437
Ke (functional) = 210 nM Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTPgammaS binding ChEMBL. 23651437

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.

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