Detailed information for compound 229971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 225.329 | Formula: C16H19N
  • H donors: 0 H acceptors: 0 LogP: 3.18 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCN1CCCC2C1Cc1ccccc1C2
  • InChi: 1S/C16H19N/c1-2-9-17-10-5-8-15-11-13-6-3-4-7-14(13)12-16(15)17/h1,3-4,6-7,15-16H,5,8-12H2
  • InChiKey: QBYJCHHMWPLLFC-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
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-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 fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 0.0028 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0028 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0028 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0028 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0028 0.5 0.5
Brugia malayi cytochrome P450 0.0028 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0028 0.5 0.5
Echinococcus multilocularis 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0028 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0028 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0028 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0028 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0028 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0028 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0028 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0028 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0028 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0028 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0028 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0028 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0028 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0028 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0028 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0028 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0028 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0028 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0028 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 142 nM Displacement of [3H]-rauwolscine from Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 9767652
IC50 (binding) = 142 nM Displacement of [3H]-rauwolscine from Alpha-2 adrenergic receptor of rat cortical membranes ChEMBL. 9767652
IC50 (binding) = 1300 nM Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 9767652
IC50 (binding) = 1300 nM Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of rat cortical membranes ChEMBL. 9767652
IC50 (binding) uM Displacement of [3H]-spiroperidol from Dopamine receptor D2 of rat striatal membranes ChEMBL. 9767652
IC50 (binding) uM Inhibition of specific binding of [3H]-SCH- 23390 to Dopamine receptor D1 in rat striatal membranes; Notactive up to a concentration of 5 uM ChEMBL. 9767652
IC50 (binding) 0 uM Displacement of [3H]-spiroperidol from Dopamine receptor D2 of rat striatal membranes ChEMBL. 9767652
IC50 (binding) 0 uM Inhibition of specific binding of [3H]-SCH- 23390 to Dopamine receptor D1 in rat striatal membranes; Notactive up to a concentration of 5 uM ChEMBL. 9767652

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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