Detailed information for compound 1068588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.827 | Formula: C17H21ClN4O2
  • H donors: 1 H acceptors: 1 LogP: 1.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CNCCN1c1ccc(=O)n(n1)CCOc1ccccc1Cl
  • InChi: 1S/C17H21ClN4O2/c1-13-12-19-8-9-21(13)16-6-7-17(23)22(20-16)10-11-24-15-5-3-2-4-14(15)18/h2-7,13,19H,8-12H2,1H3/t13-/m1/s1
  • InChiKey: PVDXSFFUEIMKOU-CYBMUJFWSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0149 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0149 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0095 0.0316
Brugia malayi Smad1 0.0018 0.0095 0.0143
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Echinococcus multilocularis dna polymerase kappa 0.002 0.0119 0.0024
Loa Loa (eye worm) hypothetical protein 0.002 0.0119 0.0396
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0687 0.0604
Brugia malayi MH1 domain containing protein 0.0018 0.0095 0.0143
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0687 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.1122 0.1036
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0149 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0149 0.0522
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.1122 0.3721
Loa Loa (eye worm) MH2 domain-containing protein 0.0261 0.3015 1
Schistosoma mansoni ap endonuclease 0.0022 0.0149 0.0286
Loa Loa (eye worm) transcription factor SMAD2 0.0261 0.3015 1
Echinococcus granulosus geminin 0.0173 0.1966 0.1888
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Schistosoma mansoni DNA polymerase eta 0.002 0.0119 0.0127
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0119 0.0127
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Echinococcus multilocularis dna polymerase eta 0.002 0.0119 0.0024
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0149 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.1122 0.1047
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.1122 0.5488
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0149 0.0522
Loa Loa (eye worm) Smad1 0.0018 0.0095 0.0316
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0687 0.3165
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Schistosoma mansoni hypothetical protein 0.0173 0.1966 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0119 0.0179
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Brugia malayi Serotonin receptor 0.0564 0.6662 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0119 0.0024
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.1122 0.1047
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.1122 0.1036
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.0687 1
Echinococcus multilocularis geminin 0.0173 0.1966 0.1908
Trypanosoma brucei unspecified product 0.002 0.0119 0.7131
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0687 0.0598
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0687 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.0687 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0149 0.0054
Brugia malayi MH2 domain containing protein 0.0018 0.0095 0.0143
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.1122 0.5488
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.1122 0.1684
Echinococcus granulosus dna polymerase eta 0.002 0.0119 0.0024
Schistosoma mansoni ap endonuclease 0.0022 0.0149 0.0286
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0687 1
Brugia malayi MH1 domain containing protein 0.0018 0.0095 0.0143
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0149 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0149 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0119 0.7131
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0149 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0119 0.0396
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0687 0.3165
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.9897 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0149 0.0055
Brugia malayi MH2 domain containing protein 0.0018 0.0095 0.0143
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0149 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0149 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0149 0.0494
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0149 0.0223
Brugia malayi MH2 domain containing protein 0.0261 0.3015 0.4526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.1122 0.5488
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0687 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0119 0.0179
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0149 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0119 0.7131
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0149 0.0522
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0119 0.0024
Echinococcus granulosus dna polymerase kappa 0.002 0.0119 0.0024
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0095 0.0316
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0119 0.7131
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0119 0.7131
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0119 0.0127
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0119 0.7131
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0149 1
Schistosoma mansoni hypothetical protein 0.0173 0.1966 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 25 nM Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297
EC50 (functional) = 114 nM Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297
EC50 (functional) > 10000 nM Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297
Emax (functional) = 42 % Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297
Emax (functional) = 51 % Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297
Ki (binding) = 325 nM Displacement of [3H]meselurgine from human recombinant 5HT2C receptor expressed in Swiss mouse 3T3 cells by SPA ChEMBL. 19716297

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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