Detailed information for compound 110797

Basic information

Technical information
  • TDR Targets ID: 110797
  • Name: 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl ]-3,4-dihydroquinolin-2-one
  • MW: 393.522 | Formula: C24H31N3O2
  • H donors: 0 H acceptors: 1 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)CCc2c1cccc2
  • InChi: 1S/C24H31N3O2/c1-29-23-11-5-4-10-22(23)26-18-16-25(17-19-26)14-6-7-15-27-21-9-3-2-8-20(21)12-13-24(27)28/h2-5,8-11H,6-7,12-19H2,1H3
  • InChiKey: OXMCNMLTXNFBSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-3,4-dihydroquinolin-2-one
  • 1-[4-[4-(2-methoxyphenyl)piperazino]butyl]-3,4-dihydrocarbostyril
  • 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydrocarbostyril

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0156 0.2033 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0156 0.2033 1
Echinococcus granulosus intermediate filament protein 0.0047 0.0271 0.1008
Echinococcus multilocularis musashi 0.0047 0.0271 0.1008
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0156 0.2033 0.5138
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0185 0.2496 0.2496
Schistosoma mansoni lamin 0.0047 0.0271 0.1008
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0156 0.2033 0.5138
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0274 0.3935 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0125 0.1524 0.3838
Schistosoma mansoni cytochrome P450 0.0156 0.2033 0.8127
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0105 0.1203 0.3017
Echinococcus multilocularis lamin dm0 0.0047 0.0271 0.1008
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0648 1 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0156 0.2033 0.5138
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0156 0.2033 0.5138
Schistosoma mansoni intermediate filament proteins 0.0047 0.0271 0.1008
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0125 0.1524 0.6071
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0156 0.2033 0.5138
Echinococcus granulosus transcription factor Dp 1 0.0107 0.1236 0.4905
Loa Loa (eye worm) cytochrome P450 family protein 0.0274 0.3935 0.3935
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0105 0.1203 0.4772
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0105 0.1203 0.5872
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0125 0.1524 0.3838
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0156 0.2033 0.5138
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0125 0.1524 0.6071
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0156 0.2033 0.5138
Echinococcus granulosus cytochrome P450 2K1 0.0156 0.2033 0.8127
Loa Loa (eye worm) hypoxia-induced factor 1 0.0242 0.3429 0.3429
Echinococcus granulosus single minded 2 0.0058 0.0442 0.1697
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0156 0.2033 0.5138
Echinococcus multilocularis transfer RNA-Lys 0.0058 0.0442 0.1697
Leishmania major cytochrome p450-like protein 0.0156 0.2033 0.5138
Brugia malayi Cytochrome P450 family protein 0.0274 0.3935 0.3935
Brugia malayi Integrin beta pat-3 precursor 0.0202 0.2774 0.2774
Schistosoma mansoni single-minded 0.0078 0.0772 0.303
Loa Loa (eye worm) cytochrome P450 family protein 0.0409 0.6124 0.6124
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0185 0.2496 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0185 0.2496 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.3759 0.3759
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0156 0.2033 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0274 0.3935 0.3935
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0156 0.2033 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0156 0.2033 1
Schistosoma mansoni integrin beta subunit 0.0119 0.1429 0.5688
Mycobacterium leprae putative cytochrome p450 0.0156 0.2033 0.5
Brugia malayi intermediate filament protein 0.0047 0.0271 0.0271
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0156 0.2033 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0185 0.2496 0.6322
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0185 0.2496 0.2496
Echinococcus multilocularis lamin 0.0047 0.0271 0.1008
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0125 0.1524 0.6071
Trypanosoma cruzi cytochrome P450, putative 0.0274 0.3935 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0125 0.1524 0.6071
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0156 0.2033 0.5138
Loa Loa (eye worm) integrin beta-2 0.0202 0.2774 0.2774
Brugia malayi PAS domain containing protein 0.0078 0.0772 0.0772
Toxoplasma gondii cytochrome p450 superfamily protein 0.0156 0.2033 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0125 0.1524 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0156 0.2033 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0156 0.2033 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0156 0.2033 1
Echinococcus granulosus ubiquitin specific protease 41 0.0125 0.1524 0.6071
Loa Loa (eye worm) hypothetical protein 0.0047 0.0271 0.0271
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0156 0.2033 0.5138
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0156 0.2033 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0156 0.2033 0.5138
Schistosoma mansoni lipoxygenase 0.0051 0.0324 0.122
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0105 0.1203 0.3017
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0125 0.1524 0.3838
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0156 0.2033 0.5138
Trypanosoma brucei cytochrome P450, putative 0.0274 0.3935 1
Leishmania major cytochrome p450-like protein 0.0156 0.2033 0.5138
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0032 0.0022 0.0022
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0032 0.0022 0.5
Leishmania major cytochrome p450-like protein 0.0274 0.3935 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0156 0.2033 0.5138
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0156 0.2033 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0185 0.2496 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0125 0.1524 0.6071
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0156 0.2033 0.5138
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0156 0.2033 0.5138
Brugia malayi hypoxia-induced factor 1 0.0242 0.3429 0.3429
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0125 0.1524 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0105 0.1203 0.3017
Mycobacterium leprae Conserved hypothetical protein 0.0156 0.2033 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0156 0.2033 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0156 0.2033 1
Brugia malayi hypothetical protein 0.0263 0.3759 0.3759
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0156 0.2033 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0156 0.2033 0.5138
Brugia malayi Cytochrome P450 family protein 0.0156 0.2033 0.2033
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0125 0.1524 0.6071
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0156 0.2033 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0156 0.2033 0.5138
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0098 0.1088 0.1088
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0051 0.0324 0.122
Echinococcus multilocularis 0.0156 0.2033 0.8127
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0105 0.1203 0.4772
Treponema pallidum exodeoxyribonuclease (exoA) 0.0032 0.0022 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0051 0.0324 0.122
Schistosoma mansoni lamin 0.0047 0.0271 0.1008
Loa Loa (eye worm) cytochrome P450 0.0156 0.2033 0.2033
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0156 0.2033 0.5138
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0185 0.2496 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0032 0.0022 0.5
Mycobacterium ulcerans putative regulatory protein 0.0058 0.0442 0.1073
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0156 0.2033 1
Brugia malayi exodeoxyribonuclease III family protein 0.0032 0.0022 0.0022
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0156 0.2033 0.5138
Loa Loa (eye worm) CYP4Cod1 0.0274 0.3935 0.3935
Schistosoma mansoni aryl hydrocarbon receptor 0.0078 0.0772 0.303
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0156 0.2033 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0125 0.1524 0.6071
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0125 0.1524 0.6071
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0156 0.2033 0.5138
Echinococcus granulosus lamin 0.0047 0.0271 0.1008
Schistosoma mansoni hypothetical protein 0.0156 0.2033 0.8127
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0125 0.1524 1
Trichomonas vaginalis conserved hypothetical protein 0.0125 0.1524 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0047 0.0271 0.0271
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0185 0.2496 0.6322
Brugia malayi Intermediate filament tail domain containing protein 0.0047 0.0271 0.0271
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0156 0.2033 0.5138
Echinococcus granulosus lamin dm0 0.0047 0.0271 0.1008
Brugia malayi bHLH-PAS transcription factor 0.0058 0.0442 0.0442
Brugia malayi cytochrome P450 0.0156 0.2033 0.2033
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0156 0.2033 0.5138
Loa Loa (eye worm) intermediate filament protein 0.0047 0.0271 0.0271
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0156 0.2033 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0032 0.0022 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0185 0.2496 0.6322
Trypanosoma cruzi cytochrome P450, putative 0.0274 0.3935 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.1524 0.1524
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0156 0.2033 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0257 0.0257
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0156 0.2033 0.5138
Echinococcus multilocularis transcription factor Dp 1 0.0107 0.1236 0.4905
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0125 0.1524 0.1524
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0105 0.1203 0.4772
Echinococcus granulosus integrin beta 2 0.015 0.1926 0.7697
Loa Loa (eye worm) hypothetical protein 0.0117 0.1406 0.1406
Echinococcus multilocularis integrin beta 2 0.015 0.1926 0.7697
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0156 0.2033 0.5138
Brugia malayi Cytochrome P450 family protein 0.0409 0.6124 0.6124
Brugia malayi Cytochrome P450 family protein 0.0274 0.3935 0.3935
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0156 0.2033 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0185 0.2496 0.6322
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0125 0.1524 0.3838
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0105 0.1203 0.1203
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0156 0.2033 0.5138
Onchocerca volvulus 0.0058 0.0442 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.34 nM Alpha-1 adrenergic receptor binding affinity of the compound, value taken from literature ChEMBL. 11405649
Ki (binding) = 0.34 nM Alpha-1 adrenergic receptor binding affinity of the compound, value taken from literature ChEMBL. 11405649

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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