Detailed information for compound 1113244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.552 | Formula: C27H30N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)Cn1c2ccccc2n(c1=O)C1CCN(CC1)Cc1ccc(c2c1cccc2)OC
  • InChi: 1S/C27H30N4O3/c1-28-26(32)18-30-23-9-5-6-10-24(23)31(27(30)33)20-13-15-29(16-14-20)17-19-11-12-25(34-2)22-8-4-3-7-21(19)22/h3-12,20H,13-18H2,1-2H3,(H,28,32)
  • InChiKey: QHRDUVAHHMAWAI-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 opiate receptor-like 1 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
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
Schistosoma mansoni ap endonuclease 0.0019 0.0215 0.0215
Schistosoma mansoni hypothetical protein 0.0176 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.3402 0.4205
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0215 0.163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.7941 0.7941
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0215 0.163
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0215 0.0109
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1321 0.1226
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0215 0.163
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1321 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.7941 0.7941
Loa Loa (eye worm) hypothetical protein 0.0038 0.1416 0.167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.7941 0.7919
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1321 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2725 0.2646
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1321 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0108 0.0108
Schistosoma mansoni hypothetical protein 0.002 0.0327 0.0327
Schistosoma mansoni bromodomain containing protein 0.0062 0.2945 0.2945
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0215 0.0137
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0215 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0215 0.0109
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0445 0.0341
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1321 1
Loa Loa (eye worm) inositol-1 0.0036 0.1321 0.1549
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.7941 0.7919
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.1084 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.1321 0.1321
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.7941 0.7919
Loa Loa (eye worm) hypothetical protein 0.0042 0.1679 0.2006
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1321 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1321 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0215 0.5
Brugia malayi Inositol-1 0.0036 0.1321 0.1431
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0215 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0145 0.0048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.7941 0.7941
Schistosoma mansoni hypothetical protein 0.0176 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0108 0.0108
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1321 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.1084 0.5
Brugia malayi Bromodomain containing protein 0.0074 0.3665 0.4465
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2725 0.2646
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0445 0.0445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.7941 0.7919
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0143 0.7941 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1321 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0445 0.0341
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0108 0.0108
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0108 0.0108
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1321 1
Brugia malayi PHD-finger family protein 0.0025 0.059 0.0485
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0215 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0215 0.0215
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0143 0.7941 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1321 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0263 0.0157
Echinococcus granulosus zinc finger protein 0.0019 0.0263 0.0157
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1267 0.1171
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1321 1
Brugia malayi Bromodomain containing protein 0.0038 0.1412 0.1549
Echinococcus multilocularis geminin 0.0176 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1561 0.1856
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0215 0.163
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1321 0.1226
Schistosoma mansoni zinc finger protein 0.0019 0.0263 0.0263
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1267 0.1171
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0327 0.0281
Schistosoma mansoni inositol monophosphatase 0.0036 0.1321 0.1321

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 18 nM Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells ChEMBL. 19818611
Ki (binding) = 120 nM Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells ChEMBL. 19818611

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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