Detailed information for compound 132209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.564 | Formula: C25H26N4O3S
  • H donors: 1 H acceptors: 4 LogP: 4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c(n1C1CCN(CC1)CCCN1c3cccc4c3c(S1(=O)=O)ccc4)cccc2
  • InChi: 1S/C25H26N4O3S/c30-25-26-20-8-1-2-9-21(20)29(25)19-12-16-27(17-13-19)14-5-15-28-22-10-3-6-18-7-4-11-23(24(18)22)33(28,31)32/h1-4,6-11,19H,5,12-17H2,(H,26,30)
  • InChiKey: ZXYZYKRBNAHRIG-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-1 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2 (5-HT2) 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
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.5 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2 (5-HT2) receptor   460 aa 408 aa 20.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2 (5-HT2) receptor   460 aa 405 aa 31.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.004 0.0664 0.0664
Schistosoma mansoni importin beta-1 0.0032 0.0418 0.0418
Echinococcus multilocularis Glycosyl transferase, family 35 0.011 0.2856 0.2856
Schistosoma mansoni ran 0.0023 0.0157 0.0157
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0157 0.0157
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0048 0.091 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0418 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0048 0.091 0.2791
Echinococcus granulosus glycogen phosphorylase 0.011 0.2856 0.2856
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0231 0.0275
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0418 1
Schistosoma mansoni ran 0.0023 0.0157 0.0157
Entamoeba histolytica glycogen phosphorylase, putative 0.0048 0.091 0.2791
Loa Loa (eye worm) hypothetical protein 0.0032 0.0418 0.0418
Echinococcus granulosus Glycosyl transferase family 35 0.011 0.2856 0.2856
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0231 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1236 0.1236
Giardia lamblia Glycogen phosphorylase 0.011 0.2856 1
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0418 0.0418
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0157 0.0157
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0157 0.0549
Brugia malayi carbohydrate phosphorylase 0.011 0.2856 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0418 1
Echinococcus multilocularis glycogen phosphorylase 0.011 0.2856 0.2856
Entamoeba histolytica hypothetical protein 0.0026 0.0231 0.0275
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1236 0.4327
Onchocerca volvulus Glycogen phosphorylase homolog 0.011 0.2856 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0231 0.0275
Chlamydia trachomatis glycogen phosphorylase 0.011 0.2856 0.5
Schistosoma mansoni hypothetical protein 0.034 1 1
Echinococcus granulosus glycogen phosphorylase 0.011 0.2856 0.2856
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.2856 1
Echinococcus granulosus importin subunit beta 1 0.0032 0.0418 0.0418
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.2856 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0157 0.0157
Echinococcus multilocularis glycogen phosphorylase 0.011 0.2856 0.2856
Plasmodium falciparum importin beta, putative 0.0032 0.0418 1
Plasmodium vivax importin-beta 2, putative 0.0032 0.0418 1
Leishmania major importin beta-1 subunit, putative 0.0026 0.0231 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0048 0.091 0.5
Brugia malayi Importin beta-1 subunit 0.0032 0.0418 0.1464
Schistosoma mansoni glycogen phosphorylase 0.011 0.2856 0.2856
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.2856 1
Loa Loa (eye worm) glycogen phosphorylase 0.011 0.2856 0.2856
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0231 0.0275
Entamoeba histolytica glycogenphosphorylase, putative 0.0048 0.091 0.2791
Loa Loa (eye worm) hypothetical protein 0.0058 0.1236 0.1236
Schistosoma mansoni hypothetical protein 0.004 0.0664 0.0664
Schistosoma mansoni glycogen phosphorylase 0.0048 0.091 0.091
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.2856 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.034 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0664 0.2324
Echinococcus multilocularis snurportin 1 0.034 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1236 0.4327
Schistosoma mansoni glycogen phosphorylase 0.011 0.2856 0.2856
Brugia malayi RNA, U transporter 1 0.009 0.2244 0.7857

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM The concentration required to inhibit [3H]-ketanserin binding to 5-hydroxytryptamine 2 receptor in rat brain membranes (in vitro) ChEMBL. 1908521
IC50 (binding) = 7 nM The concentration required to inhibit [3H]-ketanserin binding to 5-hydroxytryptamine 2 receptor in rat brain membranes (in vitro) ChEMBL. 1908521
IC50 (binding) < 10 nM The concentration required to inhibit [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat brain membranes was measured (in vitro) ChEMBL. 1908521
IC50 (binding) < 10 nM The concentration required to inhibit [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat brain membranes was measured (in vitro) ChEMBL. 1908521
IC50 (binding) = 46 nM The concentration required to inhibit [3H]-spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro) ChEMBL. 1908521
IC50 (binding) = 46 nM The concentration required to inhibit [3H]-spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro) ChEMBL. 1908521

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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