Detailed information for compound 139997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.464 | Formula: C23H26N2O3
  • H donors: 0 H acceptors: 1 LogP: 3.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccoc2c1ccc(c2)OCCCN1CCCN(CC1)c1ccccc1
  • InChi: 1S/C23H26N2O3/c26-22-10-17-28-23-18-20(8-9-21(22)23)27-16-5-12-24-11-4-13-25(15-14-24)19-6-2-1-3-7-19/h1-3,6-10,17-18H,4-5,11-16H2
  • InChiKey: VFBLFLJKKDSTDZ-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 Dopamine receptor 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Loa Loa (eye worm) hypothetical protein 0.0025 0.0421 0.1083
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0000000001242 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0255 0.058
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.1879 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0161 0.0161
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1879 1
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0255 0.058
Echinococcus multilocularis beta adrenergic receptor kinase 0.0019 0.0255 0.0255
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0388 1
Brugia malayi hypothetical protein 0.0148 0.3886 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 1
Schistosoma mansoni hypothetical protein 0.0166 0.4391 1
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0255 0.058
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0421 0.224
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0019 0.0255 0.0656
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 0.5
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0255 0.058
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0368
Brugia malayi Probable ClpP-like protease 0.0077 0.1879 0.4837
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Toxoplasma gondii hypothetical protein 0.0026 0.0469 0.2494
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.0119 0.3053 0.7856
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0255 0.0255
Echinococcus granulosus peptidase Clp S14 family 0.005 0.1138 0.1138
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 0.5
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0388 0.0998
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0421 1
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0255 0.058
Loa Loa (eye worm) hypothetical protein 0.0148 0.3886 1
Brugia malayi hypothetical protein 0.0019 0.0255 0.0656
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.1138 0.1138
Brugia malayi hypothetical protein 0.0016 0.0175 0.0451
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0421 0.1448
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0000000001242 0.00000000066084
Loa Loa (eye worm) PXA domain-containing protein 0.0019 0.0255 0.0656
Echinococcus multilocularis Regulator of G protein signaling 20 0.0019 0.0255 0.0255
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0255 0.058
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0421 1
Loa Loa (eye worm) RGS-3 protein 0.0019 0.0255 0.0656
Brugia malayi Regulator of G protein signaling domain containing protein 0.0019 0.0255 0.0656
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0019 0.0255 0.058
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0421 0.224
Echinococcus granulosus geminin 0.0166 0.4391 0.4391
Brugia malayi hypothetical protein 0.0025 0.0421 0.1083
Loa Loa (eye worm) hypothetical protein 0.0077 0.1879 0.4837
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0255 0.058
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0469 0.2494
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0161 0.0415
Schistosoma mansoni hypothetical protein 0.0011 0.0038 0.0087
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Brugia malayi regulator of G-protein signaling egl-10 0.0019 0.0255 0.0656
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0665 0.1712
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0255 0.058
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0019 0.0255 0.0656
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0388 0.0388
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0308 0.1637
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0255 0.0255
Brugia malayi hypothetical protein 0.0019 0.0255 0.0656
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0161 0.0161
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0255 0.058
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0255 0.0255
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0255 0.0255
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0255 0.058
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0255 0.0255
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0255 0.058
Brugia malayi regulator of G-protein signaling rgs-7 0.0019 0.0255 0.0656
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1099 0.2829
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.1879 0.1879
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 0.5
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0255 0.0255
Schistosoma mansoni z-protein (S1r protein) 0.0019 0.0255 0.058
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.1879 0.1879
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.1138 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.1879 0.4281
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0038 0.0038
Onchocerca volvulus 0.0148 0.3886 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0255 0.0255
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0019 0.0255 0.0255
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0388 1
Echinococcus granulosus bloom syndrome protein 0.0024 0.0388 0.0388
Leishmania major hypothetical protein, conserved 0.0025 0.0421 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.1879 1
Loa Loa (eye worm) RecQ helicase 0.0024 0.0388 0.0998
Brugia malayi PXA domain containing protein 0.0019 0.0255 0.0656
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0249 0.0567
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0368
Echinococcus multilocularis geminin 0.0166 0.4391 0.4391
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0019 0.0255 0.0656
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.0161 0.0161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1099 0.2829
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0421 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1879 1
Schistosoma mansoni hypothetical protein 0.0033 0.0665 0.1515
Schistosoma mansoni hypothetical protein 0.0166 0.4391 1
Entamoeba histolytica hypothetical protein 0.0019 0.0255 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0161 0.0415
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0019 0.0255 0.0656
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Loa Loa (eye worm) hypothetical protein 0.0019 0.0255 0.0656
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.1138 0.4744
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0255 0.0255
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0161 0.0161
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0161 0.0415
Brugia malayi PXA domain containing protein 0.0019 0.0255 0.0656
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0255 0.0255
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0368
Loa Loa (eye worm) hypothetical protein 0.0015 0.0161 0.0415
Echinococcus granulosus GPCR family 2 0.0015 0.0161 0.0161
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0255 0.5674
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0255 0.0255
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0019 0.0255 0.5674
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0255 0.058
Echinococcus multilocularis regulator of G protein signaling 0.0019 0.0255 0.0255
Brugia malayi A-kinase anchor protein 10, precursor 0.0019 0.0255 0.0656
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.1138 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.0019 0.0255 0.0255
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1099 0.2829
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0421 0.224
Entamoeba histolytica hypothetical protein 0.0019 0.0255 1
Schistosoma mansoni hypothetical protein 0.0015 0.0161 0.0368
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0255 0.0255
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0038 0.0038
Brugia malayi Regulator of G protein signaling domain containing protein 0.0019 0.0255 0.0656
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0019 0.0255 0.0255
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0169 0.0898
Echinococcus multilocularis expressed protein 0.0367 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0665 0.1712
Entamoeba histolytica hypothetical protein 0.0019 0.0255 1
Echinococcus granulosus Regulator of G protein signaling 20 0.0019 0.0255 0.0255
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0469 0.1728
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0049 0.1099 0.2829
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1879 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Compound was tested for inhibition of rat locomotor activity after being administered perorally; Not tested ChEMBL. 1671416
ED50 (functional) > 30 mg kg-1 Inhibition of mouse intraperitoneally. ChEMBL. 1671416
ED50 (functional) > 30 mg kg-1 Inhibition of mouse intraperitoneally. ChEMBL. 1671416
IC50 (binding) = 884 nM Compound was tested for inhibitory binding activity against Dopamine receptor in rat striatal membranes using [3H]-HAL as the the radioligand. ChEMBL. 1671416
IC50 (binding) = 884 nM Compound was tested for inhibitory binding activity against Dopamine receptor in rat striatal membranes using [3H]-HAL as the the radioligand. ChEMBL. 1671416

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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