Detailed information for compound 205953

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.419 | Formula: C23H21NO
  • H donors: 1 H acceptors: 1 LogP: 4.76 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)c1ccccc1
  • InChi: 1S/C23H21NO/c1-24-13-12-16-8-5-9-19-21(16)20(24)14-17-10-11-18(23(25)22(17)19)15-6-3-2-4-7-15/h2-11,20,25H,12-14H2,1H3/t20-/m1/s1
  • InChiKey: VEPWAMNFYDUZFF-HXUWFJFHSA-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 dopamine receptor D2 Starlite/ChEMBL References
Rattus norvegicus Dopamine D1 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hexokinase 1 0.0079 0.3935 1
Leishmania major DNA polymerase eta, putative 0.0037 0.1085 0.2758
Treponema pallidum hexokinase (hxk) 0.0079 0.3935 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0258 0.0656
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Trypanosoma brucei unspecified product 0.0038 0.1163 0.2954
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.9207 0.9207
Echinococcus multilocularis dna polymerase kappa 0.0038 0.1163 0.1163
Leishmania major hexokinase, putative 0.0079 0.3935 1
Plasmodium falciparum glutathione reductase 0.0061 0.2723 0.692
Echinococcus granulosus hexokinase 0.0079 0.3935 0.3935
Echinococcus granulosus hexokinase 0.0079 0.3935 0.3935
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0258 0.0656
Leishmania major DNA polymerase eta, putative 0.0063 0.2883 0.7326
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.2723 0.2723
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Loa Loa (eye worm) hexokinase 0.0079 0.3935 0.4134
Echinococcus multilocularis dna polymerase eta 0.0063 0.2883 0.2883
Loa Loa (eye worm) hypothetical protein 0.0049 0.1923 0.1894
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Echinococcus granulosus hexokinase 0.0079 0.3935 0.3935
Toxoplasma gondii hexokinase 0.0079 0.3935 1
Echinococcus multilocularis serotonin receptor 0.0156 0.9207 0.9207
Brugia malayi Thioredoxin reductase 0.0061 0.2723 0.692
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.2723 0.692
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.2723 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Echinococcus multilocularis hexokinase 0.0079 0.3935 0.3935
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.1163 1
Echinococcus granulosus dna polymerase eta 0.0063 0.2883 0.2883
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0258 0.0656
Trypanosoma brucei trypanothione reductase 0.0061 0.2723 0.692
Plasmodium vivax glutathione reductase, putative 0.0061 0.2723 0.692
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Echinococcus granulosus dna polymerase kappa 0.0038 0.1163 0.1163
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1163 0.2954
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.1163 0.1163
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.1163 0.1163
Brugia malayi hypothetical protein 0.0025 0.0258 0.0656
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.1163 0.2954
Loa Loa (eye worm) hypothetical protein 0.0054 0.2225 0.2231
Trypanosoma brucei unspecified product 0.0026 0.0354 0.0898
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.2723 0.2785
Loa Loa (eye worm) hypothetical protein 0.0025 0.0258 0.0042
Onchocerca volvulus 0.0079 0.3935 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.9207 0.9207
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.2883 0.7326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1923 0.4886
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1163 0.2954
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1923 0.4886
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.2883 0.7326
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1163 0.2954
Giardia lamblia DINP protein human, muc B family 0.0038 0.1163 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Loa Loa (eye worm) hexokinase 0.0079 0.3935 0.4134
Echinococcus multilocularis serotonin receptor 0.0156 0.9207 0.9207
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.2883 0.7326
Trypanosoma cruzi hexokinase, putative 0.0079 0.3935 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.2883 0.2963
Brugia malayi Hexokinase family protein 0.0049 0.1931 0.4906
Schistosoma mansoni hypothetical protein 0.0167 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Loa Loa (eye worm) hexokinase 0.0049 0.1931 0.1903
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.1163 0.2954
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Loa Loa (eye worm) glutathione reductase 0.0061 0.2723 0.2785
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.1163 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0857 0.2179
Onchocerca volvulus 0.0079 0.3935 1
Echinococcus multilocularis hexokinase 0.0079 0.3935 0.3935
Loa Loa (eye worm) hypothetical protein 0.0156 0.9207 1
Trypanosoma brucei hexokinase 0.0079 0.3935 1
Entamoeba histolytica hexokinase 2 0.0079 0.3935 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0258 0.0656
Schistosoma mansoni DNA polymerase eta 0.0063 0.2883 0.2883
Brugia malayi Hexokinase family protein 0.0024 0.022 0.056
Loa Loa (eye worm) hypothetical protein 0.0025 0.0266 0.0051
Brugia malayi hexokinase type II 0.0025 0.0266 0.0676
Trypanosoma brucei hexokinase 0.0079 0.3935 1
Plasmodium falciparum thioredoxin reductase 0.0061 0.2723 0.692
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1163 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.1163 0.4269
Brugia malayi glutathione reductase 0.0061 0.2723 0.692
Leishmania major hypothetical protein, conserved 0.0025 0.0258 0.0656
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0354 0.0898
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Echinococcus multilocularis hexokinase type 2 0.0079 0.3935 0.3935
Leishmania major hexokinase, putative 0.0079 0.3935 1
Loa Loa (eye worm) hexokinase type II 0.0079 0.3935 0.4134
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.1085 0.2758
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.1163 0.4269
Echinococcus granulosus hexokinase type 2 0.0079 0.3935 0.3935
Plasmodium vivax hexokinase, putative 0.0079 0.3935 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.2723 0.2723
Toxoplasma gondii thioredoxin reductase 0.0061 0.2723 0.692
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.1163 0.1163
Leishmania major DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Loa Loa (eye worm) hypothetical protein 0.0156 0.9207 1
Trypanosoma cruzi hexokinase, putative 0.0079 0.3935 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0354 0.0898
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0258 0.0656
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.1085 0.2758
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.2723 0.692
Echinococcus multilocularis hexokinase 0.0079 0.3935 0.3935
Brugia malayi hexokinase 0.0079 0.3935 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0258 0.0656
Echinococcus multilocularis geminin 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0266 0.0051
Brugia malayi Hexokinase family protein 0.0079 0.3935 1
Plasmodium falciparum hexokinase 0.0079 0.3935 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0 0.5
Onchocerca volvulus 0.0079 0.3935 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0258 0.0656
Schistosoma mansoni hypothetical protein 0.0034 0.0857 0.0857
Trypanosoma brucei unspecified product 0.0026 0.0354 0.0898
Loa Loa (eye worm) hypothetical protein 0.0034 0.0857 0.0709
Leishmania major trypanothione reductase 0.0061 0.2723 0.692
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1163 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1923 0.1894
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0 0.5
Trypanosoma brucei hexokinase, putative 0.0079 0.3935 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.1163 0.1163
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.1163 0.1048
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1163 0.2954
Schistosoma mansoni hexokinase 0.0079 0.3935 0.3935
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0354 0.0898

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 nM In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement. ChEMBL. 8784447
Ki (binding) > 1000 nM In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement. ChEMBL. 8784447
Ki (binding) = 1090 nM In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]-8-OH-DPAT displacement. ChEMBL. 8784447
Ki (binding) = 1090 nM In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]-8-OH-DPAT displacement. ChEMBL. 8784447
Ki (binding) = 9400 nM In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]-SCH-23,390 displacement. ChEMBL. 8784447
Ki (binding) = 9400 nM In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]-SCH-23,390 displacement. ChEMBL. 8784447

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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