Detailed information for compound 1818507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.402 | Formula: C24H28BrN3O2
  • H donors: 0 H acceptors: 2 LogP: 5.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)CN(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
  • InChi: 1S/C24H28N3O2.BrH/c1-27(2)21-12-13-22(27)15-23(14-21)29-24(28)26(20-6-4-3-5-7-20)17-19-10-8-18(16-25)9-11-19;/h3-11,21-23H,12-15,17H2,1-2H3;1H/q+1;/p-1/t21-,22+,23+;
  • InChiKey: ROIMAFYIRZIYQZ-QKYUOBHYSA-M  

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 cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264

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
Treponema pallidum aminopeptidase P 0.0187 0.1172 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0395 0.0395
Mycobacterium ulcerans aminopeptidase 0.0187 0.1172 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0187 0.1172 1
Echinococcus granulosus methionine aminopeptidase type I 0.0187 0.1172 0.1172
Toxoplasma gondii methionine aminopeptidase 2, putative 0.1507 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.1507 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0187 0.1172 0.0809
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis xaa pro aminopeptidase 0.0187 0.1172 0.1172
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis FACT complex subunit SPT16 0.0187 0.1172 0.1172
Brugia malayi Methionine aminopeptidase protein type I 0.0187 0.1172 0.1172
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Toxoplasma gondii proliferation-associated protein 2G4, putative 0.0187 0.1172 0.0809
Loa Loa (eye worm) DNA-binding protein 0.0187 0.1172 0.1172
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0395 0.0395
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0187 0.1172 0.5
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0187 0.1172 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0395 0.0395
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0187 0.1172 0.1172
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0187 0.1172 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis methionine aminopeptidase, type I 0.0187 0.1172 0.1172
Toxoplasma gondii peptidase D, putative 0.0187 0.1172 0.0809
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0946 0.6249 0.6249
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Treponema pallidum methionine aminopeptidase (map) 0.0187 0.1172 0.5
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0187 0.1172 0.1172
Schistosoma mansoni peptidase 0.0187 0.1172 0.1172
Toxoplasma gondii transcriptional elongation factor FACT140 0.0187 0.1172 0.0809
Echinococcus multilocularis methionyl aminopeptidase 2 0.1507 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.1507 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0187 0.1172 0.1172
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Onchocerca volvulus Dipeptidase C homolog 0.0187 0.1172 0.1172
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Leishmania major transcription factor-like protein 0.0187 0.1172 0.0809
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Mycobacterium ulcerans dipeptidase PepE 0.0187 0.1172 1
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Echinococcus granulosus methionyl aminopeptidase 2 0.1507 1 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0187 0.1172 0.1172
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0187 0.1172 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0187 0.1172 0.5
Loa Loa (eye worm) hypothetical protein 0.0509 0.3322 0.3322
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0187 0.1172 0.1172
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0187 0.1172 0.1172
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.1507 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0395 0.0395
Mycobacterium ulcerans methionine aminopeptidase 0.0187 0.1172 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.3322 0.3322
Mycobacterium tuberculosis Dipeptidase PepE 0.0187 0.1172 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0187 0.1172 0.1172
Leishmania major methionine aminopeptidase 2, putative 0.1507 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis Proliferation associated protein 2G4 0.0187 0.1172 0.1172
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Chlamydia trachomatis aminopeptidase P 0.0187 0.1172 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0187 0.1172 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0187 0.1172 0.5
Echinococcus granulosus Proliferation associated protein 2G4 0.0187 0.1172 0.1172
Plasmodium falciparum methionine aminopeptidase 2 0.1507 1 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Toxoplasma gondii methionine aminopeptidase 0.0187 0.1172 0.0809
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0187 0.1172 1
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Loa Loa (eye worm) initiation factor 2-associated protein 0.1507 1 1
Onchocerca volvulus 0.0187 0.1172 0.1172
Echinococcus multilocularis xaa Pro dipeptidase 0.0187 0.1172 0.1172
Plasmodium vivax methionine aminopeptidase 2, putative 0.1507 1 1
Toxoplasma gondii methionine aminopeptidase 0.0187 0.1172 0.0809
Chlamydia trachomatis methionine aminopeptidase 0.0187 0.1172 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.1507 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Echinococcus granulosus xaa pro aminopeptidase 0.0187 0.1172 0.1172
Mycobacterium ulcerans dipeptidase 0.0187 0.1172 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0187 0.1172 1
Leishmania major hypothetical protein, conserved 0.0187 0.1172 0.0809
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0187 0.1172 0.1172
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Toxoplasma gondii creatinase domain-containing protein 0.0187 0.1172 0.0809
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0187 0.1172 0.1172
Loa Loa (eye worm) methionine aminopeptidase type I 0.0187 0.1172 0.1172
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Echinococcus granulosus FACT complex subunit SPT16 0.0187 0.1172 0.1172
Echinococcus granulosus xaa Pro dipeptidase 0.0187 0.1172 0.1172
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Giardia lamblia Methionine aminopeptidase 0.1507 1 1
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Echinococcus granulosus xaa Pro dipeptidase 0.0187 0.1172 0.1172
Echinococcus multilocularis xaa Pro dipeptidase 0.0187 0.1172 0.1172

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 257.9 nM Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 713.9 nM Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 1490.1 nM Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022

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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