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