Detailed information for compound 443645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.522 | Formula: C21H26N4O2S
  • H donors: 2 H acceptors: 0 LogP: 3.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCOc1ccc2c(c1)[nH]c(=S)[nH]2
  • InChi: 1S/C21H26N4O2S/c1-26-20-6-3-2-5-19(20)25-12-10-24(11-13-25)9-4-14-27-16-7-8-17-18(15-16)23-21(28)22-17/h2-3,5-8,15H,4,9-14H2,1H3,(H2,22,23,28)
  • InChiKey: FUSUKSWNUZIJFY-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 D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) 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
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
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
Echinococcus multilocularis serotonin receptor 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
Echinococcus multilocularis serotonin receptor 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
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 mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.009 0.0574 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0106 0.0954 0.0954
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0497 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0106 0.0954 0.0954
Echinococcus multilocularis serotonin receptor 0.0156 0.2101 0.2101
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.009 0.0574 0.0574
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0106 0.0954 0.0954
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.009 0.0574 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0106 0.0954 0.0954
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.2101 0.2101
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.009 0.0574 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0497 1 1
Brugia malayi Methionine aminopeptidase protein type I 0.0106 0.0954 0.0954
Echinococcus granulosus methionyl aminopeptidase 2 0.0497 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.0497 1 1
Chlamydia trachomatis methionine aminopeptidase 0.009 0.0574 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0497 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0497 1 1
Toxoplasma gondii methionine aminopeptidase 0.0106 0.0954 0.0954
Plasmodium vivax methionine aminopeptidase 1a, putative 0.009 0.0574 0.0574
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0497 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0106 0.0954 0.0954
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0497 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0497 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0106 0.0954 0.0954
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0497 1 1
Toxoplasma gondii methionine aminopeptidase 0.009 0.0574 0.0574
Treponema pallidum methionine aminopeptidase (map) 0.009 0.0574 1
Echinococcus multilocularis serotonin receptor 0.0156 0.2101 0.2101
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0497 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0497 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.009 0.0574 1
Mycobacterium ulcerans methionine aminopeptidase 0.009 0.0574 1
Giardia lamblia Methionine aminopeptidase 0.0497 1 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0106 0.0954 0.0954
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0106 0.0954 0.0954
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.2101 0.2101
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.009 0.0574 0.0574
Loa Loa (eye worm) methionine aminopeptidase type I 0.0106 0.0954 0.0954
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.009 0.0574 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0497 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0497 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0497 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0497 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.009 0.0574 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0106 0.0954 0.0954
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.009 0.0574 0.0574
Leishmania major methionine aminopeptidase 2, putative 0.0497 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.2101 0.2101
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0497 1 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0106 0.0954 0.0954
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.009 0.0574 0.0574
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.009 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0156 0.2101 0.2101

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 139 uM Cytotoxicity against CHO cells by MTT assay ChEMBL. 17870534
Ki (binding) = -8.77 Binding affinity at dopamine D2 receptor in rat striatal membranes ChEMBL. 17870534
Ki (binding) = -7.72 Binding affinity at 5HT2A receptor in rat striatal membranes ChEMBL. 17870534
Ki (binding) = -6.75 Binding affinity at 5HT1A receptor in rat striatal membranes ChEMBL. 17870534
Log Ki (binding) = 0.88 Selectivity for 5HT2A receptor over dopamine D2 receptor ChEMBL. 17870534
Log Ki (binding) = 6.75 Binding affinity at 5HT1A receptor in rat striatal membranes ChEMBL. 17870534
Log Ki (binding) = 7.72 Binding affinity at 5HT2A receptor in rat striatal membranes ChEMBL. 17870534
Log Ki (binding) = 8.71 Binding affinity at adrenergic alpha 1 receptor in rat striatal membranes ChEMBL. 17870534
Log Ki (binding) = 8.77 Binding affinity at dopamine D2 receptor in rat striatal membranes ChEMBL. 17870534

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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