Detailed information for compound 2124979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.252 | Formula: C26H33N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 0
  • SMILES: OC(=O)c1nc2ccccc2n(c1=O)[C@@H]1C[C@@H]2CCC[C@H](C1)N2[C@@H]1C2CCCC1CCC2
  • InChi: InChI=1S/C26H33N3O3/c30-25-23(26(31)32)27-21-12-1-2-13-22(21)29(25)20-14-18-10-5-11-19(15-20)28(18)24-16-6-3-7-17(24)9-4-8-16/h1-2,12-13,16-20,24H,3-11,14-15H2,(H,31,32)/t16?,17?,18-,19+,20+,24?
  • InChiKey: HVVGCAGODOFDPL-DQXUHPMDSA-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 growth factor receptor-like 1 No references
Homo sapiens opioid receptor, mu 1 No references
Homo sapiens opioid receptor, kappa 1 No references
Homo sapiens opioid receptor, delta 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin 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 jumonji/arid domain-containing protein 0.0037 0.0289 0.0382
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0209 0.5111
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0308 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0045 0.0396 0.033
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0138 0.007
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0308 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0138 0.0316
Brugia malayi Importin beta-1 subunit 0.003 0.0205 0.0469
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0045 0.0396 0.0423
Brugia malayi Bromodomain containing protein 0.003 0.0209 0.0479
Toxoplasma gondii exonuclease III APE 0.0038 0.0308 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0256 0.3044 0.6975
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0308 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0308 0.5
Echinococcus granulosus smad 0.0025 0.0138 0.0089
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0613 0.1405
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0308 0.0883
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.1567 0.1933
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.1073 0.1011
Brugia malayi MH2 domain containing protein 0.0025 0.0138 0.0316
Schistosoma mansoni smad1 5 8 and 0.0025 0.0138 0.012
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0106 0.1536
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0138 0.0089
Entamoeba histolytica Ran family GTPase 0.0022 0.0106 0.0136
Trichomonas vaginalis ran, putative 0.0022 0.0106 0.1536
Schistosoma mansoni ap endonuclease 0.0038 0.0308 0.0415
Schistosoma mansoni hypothetical protein 0.0045 0.0396 0.0569
Loa Loa (eye worm) transcription factor SMAD2 0.0361 0.4365 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0069 0.0158
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.1567 0.1508
Plasmodium vivax importin-beta 2, putative 0.003 0.0205 0.4905
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0106 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0143 0.1622 0.3716
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0134 0.2714
Echinococcus multilocularis peregrin 0.003 0.0209 0.0141
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0358 0.0291
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0106 0.0047
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0358 0.0373
Schistosoma mansoni smad1 5 8 and 0.0025 0.0138 0.012
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0205 0.5688
Loa Loa (eye worm) hypothetical protein 0.003 0.0209 0.0479
Brugia malayi RNA, U transporter 1 0.0085 0.0897 0.2056
Schistosoma mansoni ran 0.0022 0.0106 0.0064
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0138 0.012
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0106 0.1536
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.1567 0.1508
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0289 0.0382
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0134 0.024
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0308 0.0308
Loa Loa (eye worm) MH2 domain-containing protein 0.0361 0.4365 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1567 0.2604
Echinococcus multilocularis importin subunit beta 1 0.003 0.0205 0.0137
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0308 0.0883
Schistosoma mansoni hypothetical protein 0.0098 0.1055 0.1714
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 0.7821 0.7806
Echinococcus granulosus snurportin 1 0.0319 0.3839 0.4863
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1567 0.2604
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0308 0.0705
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.1073 0.1295
Entamoeba histolytica hypothetical protein 0.0024 0.0134 0.024
Schistosoma mansoni ran 0.0022 0.0106 0.0064
Onchocerca volvulus Alhambra homolog 0.003 0.0209 0.5
Brugia malayi MH1 domain containing protein 0.0025 0.0138 0.0316
Schistosoma mansoni importin beta-1 0.003 0.0205 0.0236
Plasmodium falciparum phd finger protein, putative 0.003 0.0209 0.5111
Giardia lamblia PHD finger protein 15 0.003 0.0209 0.5862
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0209 0.0181
Loa Loa (eye worm) hypothetical protein 0.0045 0.0396 0.0908
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0138 0.0089
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0138 0.007
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0209 0.0243
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0106 0.0136
Loa Loa (eye worm) hypothetical protein 0.0143 0.1622 0.3716
Brugia malayi latrophilin 2 splice variant baaae 0.0098 0.1055 0.2416
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0069 0.0158
Brugia malayi PHD-finger family protein 0.003 0.0209 0.0479
Loa Loa (eye worm) latrophilin receptor protein 2 0.0045 0.0396 0.0908
Schistosoma mansoni hypothetical protein 0.0477 0.5821 1
Echinococcus granulosus tm gpcr rhodopsin 0.0636 0.7821 1
Leishmania major GTP-binding protein, putative 0.0022 0.0106 0.1536
Echinococcus multilocularis smad 0.0025 0.0138 0.007
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0289 0.0284
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0308 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0106 0.0242
Schistosoma mansoni smad1 5 8 and 0.0025 0.0138 0.012
Brugia malayi Latrophilin receptor protein 2 0.0045 0.0396 0.0908
Echinococcus granulosus importin subunit beta 1 0.003 0.0205 0.0175
Schistosoma mansoni hypothetical protein 0.0319 0.3839 0.6554
Brugia malayi jmjC domain containing protein 0.0099 0.1073 0.2458
Schistosoma mansoni hypothetical protein 0.0045 0.0396 0.0569
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0308 1
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0205 0.4905
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0134 0.2714
Brugia malayi Smad1 0.0025 0.0138 0.0316
Schistosoma mansoni smad 0.0025 0.0138 0.012
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0308 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0045 0.0396 0.0423
Schistosoma mansoni Smad4 0.0025 0.0138 0.012
Trypanosoma cruzi hypothetical protein, conserved 0.0235 0.2774 1
Echinococcus multilocularis snurportin 1 0.0319 0.3839 0.3796
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.1567 0.359
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0143 0.1622 0.3716
Echinococcus multilocularis geminin 0.0477 0.5821 0.5792
Echinococcus multilocularis Smad4 0.0025 0.0138 0.007
Brugia malayi MH2 domain containing protein 0.0025 0.0138 0.0316
Plasmodium falciparum importin beta, putative 0.003 0.0205 0.4905
Schistosoma mansoni jumonji domain containing protein 0.0079 0.0817 0.1301
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0209 0.0141
Echinococcus multilocularis GPCR, family 2 0.0045 0.0396 0.033
Echinococcus multilocularis zinc finger transcription factor gli2 0.0256 0.3044 0.2996
Schistosoma mansoni hypothetical protein 0.0045 0.0396 0.0569
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0289 0.0662
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0308 1
Plasmodium vivax hypothetical protein, conserved 0.003 0.0209 0.5111
Entamoeba histolytica hypothetical protein 0.0235 0.2774 1
Brugia malayi jmjC domain containing protein 0.0037 0.0289 0.0662
Loa Loa (eye worm) Smad1 0.0025 0.0138 0.0316
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0209 0.0479
Leishmania major importin beta-1 subunit, putative 0.0024 0.0134 0.2714
Brugia malayi Calcitonin receptor-like protein seb-1 0.0143 0.1622 0.3716
Echinococcus granulosus zinc finger transcription factor gli2 0.0256 0.3044 0.3839
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0308 0.0883
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0308 0.0705
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0069 0.0158
Brugia malayi MH2 domain containing protein 0.0361 0.4365 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0138 0.0316
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0069 0.0158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.1567 0.1933
Echinococcus granulosus peregrin 0.003 0.0209 0.0181
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0289 0.0221
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.3839 0.8795
Schistosoma mansoni hypothetical protein 0.0045 0.0396 0.0569
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0205 0.5688
Trypanosoma cruzi hypothetical protein, conserved 0.0235 0.2774 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0308 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.048 0.11
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0308 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0209 0.5111
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0308 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0134 0.2714
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1567 0.2604
Schistosoma mansoni ap endonuclease 0.0038 0.0308 0.0415
Echinococcus granulosus geminin 0.0477 0.5821 0.7421
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0106 0.0242
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0106 0.0136
Echinococcus granulosus GPCR family 2 0.0045 0.0396 0.0423
Echinococcus granulosus Smad4 0.0025 0.0138 0.0089
Brugia malayi MH1 domain containing protein 0.0025 0.0138 0.0316
Loa Loa (eye worm) hypothetical protein 0.003 0.0205 0.0469
Schistosoma mansoni hypothetical protein 0.003 0.0209 0.0243
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0045 0.0396 0.0908
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0045 0.0396 0.033
Loa Loa (eye worm) zinc finger protein 0.0256 0.3044 0.6975
Loa Loa (eye worm) hypothetical protein 0.0098 0.1055 0.2416
Schistosoma mansoni hypothetical protein 0.0477 0.5821 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.1567 0.359
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0308 0.0241

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.5 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 2141 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 3429 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 4470 nM Radioligand Binding Assay BINDINGDB. No reference

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

No literature references available for this target.

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