Detailed information for compound 444886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.474 | Formula: C24H25N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1ccc(nc1)Oc1ccc2c(c1)CCN(CC2)CCc1ccccc1
  • InChi: 1S/C24H25N3O2/c25-24(28)21-7-9-23(26-17-21)29-22-8-6-19-11-14-27(15-12-20(19)16-22)13-10-18-4-2-1-3-5-18/h1-9,16-17H,10-15H2,(H2,25,28)
  • InChiKey: QHPKEJWCUQHXNL-UHFFFAOYSA-N  


Substructure search Similarity search

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 opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0243 0.0427
Plasmodium vivax SET domain protein, putative 0.0033 0.0243 0.3622
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0065 0.0176
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0065 0.0056
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0065 0.2275
Giardia lamblia DINP protein human, muc B family 0.0022 0.0065 0.0403
Plasmodium vivax kinesin-5 0.0055 0.0597 1
Echinococcus multilocularis dna polymerase eta 0.0022 0.0065 0.0065
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0065 0.2275
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0647 0.1749
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0027 0.0141 1
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.0573 0.1004
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0065 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0243 0.0658
Schistosoma mansoni hypothetical protein 0.004 0.0348 0.0609
Loa Loa (eye worm) hypothetical protein 0.0061 0.0693 0.1874
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0243 0.3622
Loa Loa (eye worm) mbt repeat family protein 0.0054 0.0573 0.1548
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.0573 0.1004
Schistosoma mansoni gabp alpha 0.0081 0.1018 0.1783
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0564 0.0564
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Entamoeba histolytica kinesin, putative 0.0055 0.0597 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0243 0.0243
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0061 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.0069 0.0827 0.2234
Echinococcus multilocularis SAM and MBT domain containing protein 0.0054 0.0573 0.0573
Schistosoma mansoni ap endonuclease 0.0021 0.0043 0.0075
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Echinococcus granulosus dna polymerase kappa 0.0022 0.0065 0.0065
Onchocerca volvulus 0.0265 0.4008 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0065 0.2275
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0065 0.0403
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0939
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0348 0.0939
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0564 0.0989
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0564 0.0564
Echinococcus multilocularis polycomb protein SCMH1 0.0054 0.0573 0.0573
Schistosoma mansoni myelin transcription factor 1 myt1 0.0061 0.0693 0.1215
Toxoplasma gondii t-complex protein beta subunit 0.0027 0.0141 0.1771
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0065 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0065 0.0065
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0027 0.0141 0.0141
Echinococcus granulosus GA binding protein alpha chain 0.0081 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0054 0.0573 0.1548
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0027 0.0141 0.1771
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0065 0.0176
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0061 0.0693 0.0693
Loa Loa (eye worm) fli-1 protein 0.0246 0.3699 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0081 0.1018 0.2751
Schistosoma mansoni hypothetical protein 0.033 0.5071 0.8887
Brugia malayi mbt repeat family protein 0.0054 0.0573 0.1548
Toxoplasma gondii kinesin motor domain-containing protein 0.0055 0.0597 1
Loa Loa (eye worm) T-complex protein 1 0.0027 0.0141 0.0381
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0564 0.0989
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0564 0.0564
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0647 0.1749
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0027 0.0141 0.0141
Echinococcus granulosus kinesin family 1 0.0425 0.6603 0.6603
Schistosoma mansoni kinesin eg-5 0.0055 0.0597 0.1047
Leishmania major T-complex protein 1, beta subunit, putative 0.0027 0.0141 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0061 0.0693 0.1874
Echinococcus granulosus SAM and MBT domain containing protein 0.0054 0.0573 0.0573
Brugia malayi Fli-1 protein 0.0246 0.3699 1
Echinococcus multilocularis kinesin family 1 0.0425 0.6603 0.6603
Schistosoma mansoni hypothetical protein 0.0369 0.5706 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0564 0.1525
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0065 0.0065
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0065 0.0065
Schistosoma mansoni ets-related 0.0246 0.3699 0.6482
Echinococcus multilocularis GA binding protein alpha chain 0.0081 0.1018 0.1018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0647 0.1749
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0216 0.3206 0.3206
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0141 0.0247
Echinococcus multilocularis histone acetyltransferase MYST2 0.0061 0.0693 0.0693
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0065 1
Echinococcus granulosus dna polymerase eta 0.0022 0.0065 0.0065
Plasmodium falciparum T-complex protein 1 subunit beta 0.0027 0.0141 0.1771
Trichomonas vaginalis chaperonin, putative 0.0027 0.0141 0.0248
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0027 0.0141 0.1771
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.3485 0.9423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0564 0.0564
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0065 0.2275
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0033 0.0243 0.0658
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0043 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0564 0.1525
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0065 0.0056
Brugia malayi Pre-SET motif family protein 0.0233 0.3485 0.9423
Leishmania major DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0065 0.2275
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0065 0.0176
Giardia lamblia Kinesin-5 0.0055 0.0597 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0043 0.0043
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0141 0.0381
Brugia malayi mbt repeat family protein 0.0054 0.0573 0.1548
Loa Loa (eye worm) MBCTL1 0.0061 0.0693 0.1874
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0043 0.0115
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0223 0.0223
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0027 0.0141 0.0248
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0216 0.3206 0.3206
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0065 0.0114
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0141 0.0247
Loa Loa (eye worm) kinesin-like protein KLP2 0.0055 0.0597 0.1615
Brugia malayi Ets-domain containing protein 0.0081 0.1018 0.2751
Loa Loa (eye worm) hypothetical protein 0.0022 0.0065 0.0176
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0065 1
Trichomonas vaginalis set domain proteins, putative 0.0265 0.4008 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0054 0.0573 0.0874
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0043 0.0115
Loa Loa (eye worm) hypothetical protein 0.0058 0.0647 0.1749
Giardia lamblia TCP-1 chaperonin subunit beta 0.0027 0.0141 0.1771
Schistosoma mansoni DNA polymerase eta 0.0022 0.0065 0.0114
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Onchocerca volvulus 0.0054 0.0573 0.0874
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0243 0.0243
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0054 0.0573 0.1004
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0243 0.0427
Brugia malayi Kinesin motor domain containing protein 0.0055 0.0597 0.1615
Schistosoma mansoni ap endonuclease 0.0021 0.0043 0.0075
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0141 0.0381
Leishmania major DNA polymerase eta, putative 0.0022 0.0065 0.2275
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0141 0.0247
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0027 0.0141 1
Plasmodium falciparum kinesin-5 0.0055 0.0597 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0243 0.0427
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0065 0.0114
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0243 0.0243
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Trypanosoma brucei unspecified product 0.0022 0.0065 0.2275
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0043 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0564 0.0989
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0243 0.0427
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0065 0.2275
Echinococcus granulosus polycomb protein SCMH1 0.0054 0.0573 0.0573
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Brugia malayi Ets-domain containing protein 0.0081 0.1018 0.2751
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0065 0.2275
Echinococcus granulosus histone acetyltransferase MYST2 0.0061 0.0693 0.0693

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 91.49 nM Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells ChEMBL. 17980586
Ki (binding) = 91.49 nM Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells ChEMBL. 17980586
Ki (binding) = 1377 nM Displacement of [3H]bremazocine from cloned human delta opioid receptor expressed in CHO cells ChEMBL. 17980586
Ki (binding) = 1377 nM Displacement of [3H]bremazocine from cloned human delta opioid receptor expressed in CHO cells ChEMBL. 17980586
Ki (binding) > 4897 nM Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells ChEMBL. 17980586
Ki (binding) > 4897 nM Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expressed in CHO cells ChEMBL. 17980586

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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