Detailed information for compound 111895

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](CC2)N(C)CCc2c1cccc2
  • InChi: 1S/C19H21NO/c1-20-11-10-13-4-2-3-5-16(13)19-17-12-15(21)8-6-14(17)7-9-18(19)20/h2-6,8,12,18-19,21H,7,9-11H2,1H3/t18-,19-/m1/s1
  • InChiKey: XSSUSMPGBNTSBB-RTBURBONSA-N  

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

Activities

Activity type Activity value Assay description Source Reference
K0.5 (binding) = 3950 nM The compound is evaluated for the affinity towards Dopamine receptor D1, using [3H]- SCH 23390 as ligand on rat striatal membranes. ChEMBL. 9216832
K0.5 (binding) = 3950 nM The compound is evaluated for the affinity towards Dopamine receptor D1, using [3H]- SCH 23390 as ligand on rat striatal membranes. ChEMBL. 9216832
K0.5 (binding) > 10000 nM The compound is evaluated for the affinity towards Dopamine receptor D2, using [3H]-spiperone as ligand on rat striatal membranes. ChEMBL. 9216832
K0.5 (binding) > 10000 nM The compound is evaluated for the affinity towards Dopamine receptor D2, using [3H]-spiperone as ligand on rat striatal membranes. ChEMBL. 9216832

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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