Detailed information for compound 85012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 279.376 | Formula: C19H21NO
  • H donors: 1 H acceptors: 1 LogP: 3.81 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)[C@@H]1[C@H](CCc3c1cccc3)N(CC2)C
  • InChi: 1S/C19H21NO/c1-20-11-10-14-6-8-15(21)12-17(14)19-16-5-3-2-4-13(16)7-9-18(19)20/h2-6,8,12,18-19,21H,7,9-11H2,1H3/t18-,19+/m0/s1
  • InChiKey: ZLMLFAVUUTUWRO-RBUKOAKNSA-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin dm0 0.0057 0.2996 0.2996
Schistosoma mansoni hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.103 0.3438
Schistosoma mansoni hypothetical protein 0.0166 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1789 1
Brugia malayi Inositol-1 0.0038 0.1789 0.5971
Echinococcus multilocularis lamin 0.0057 0.2996 0.2996
Loa Loa (eye worm) hypothetical protein 0.0057 0.2996 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.07 0.5
Schistosoma mansoni inositol monophosphatase 0.0038 0.1789 0.1789
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1789 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.07 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.2928 0.9776
Schistosoma mansoni lamin 0.0057 0.2996 0.2996
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0027 0.103 0.3438
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.1789 1
Onchocerca volvulus 0.0057 0.2996 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2207 0.2207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2207 0.2207
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.1789 1
Echinococcus granulosus intermediate filament protein 0.0057 0.2996 0.2996
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2207 0.2207
Echinococcus multilocularis geminin 0.0166 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.07 0.2338
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.1789 1
Schistosoma mansoni lamin 0.0057 0.2996 0.2996
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1789 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2207 0.2207
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0028 0.1097 0.1097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2207 0.2207
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2207 0.2207
Schistosoma mansoni ap endonuclease 0.0021 0.07 0.07
Brugia malayi intermediate filament protein 0.0057 0.2996 1
Echinococcus granulosus lamin 0.0057 0.2996 0.2996
Schistosoma mansoni ap endonuclease 0.0021 0.07 0.07
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.2996 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.1789 0.1789
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2207 0.7369
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1789 1
Loa Loa (eye worm) intermediate filament protein 0.0057 0.2996 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.1789 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1789 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.07 0.07
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.07 0.2338
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.1531 1
Brugia malayi cytoplasmic intermediate filament protein 0.0031 0.1292 0.4313
Schistosoma mansoni intermediate filament proteins 0.0057 0.2996 0.2996
Echinococcus multilocularis lamin dm0 0.0057 0.2996 0.2996
Schistosoma mansoni inositol monophosphatase 0.0038 0.1789 0.1789
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.2996 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.1531 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.1789 0.1789
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2207 0.7369
Loa Loa (eye worm) hypothetical protein 0.0028 0.1097 0.3662
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2207 0.2207
Onchocerca volvulus 0.0057 0.2996 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.07 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0028 0.1097 0.1097
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.1789 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.1292 0.4313
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.07 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1789 1
Echinococcus multilocularis musashi 0.0057 0.2996 0.2996
Loa Loa (eye worm) inositol-1 0.0038 0.1789 0.5971

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 72.6 nM Inhibition of [3H]-SCH-23,390 binding to rat striatal homogenate dopamine receptor D1 ChEMBL. 2666667
Ki (binding) = 72.6 nM Inhibition of [3H]-SCH-23,390 binding to rat striatal homogenate dopamine receptor D1 ChEMBL. 2666667
Ki (binding) = 7873 nM Displacement of [3H]-spiperone from rat striatal homogenate dopamine receptor D2 ChEMBL. 2666667
Ki (binding) = 7873 nM Displacement of [3H]-spiperone from rat striatal homogenate dopamine receptor D2 ChEMBL. 2666667

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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