Detailed information for compound 282898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.47 | Formula: C23H26FN3O2
  • H donors: 1 H acceptors: 1 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)N)C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
  • InChi: 1S/C23H26FN3O2/c24-15-6-7-17(19(25)13-15)21(28)4-2-9-26-10-8-20-18(14-26)16-3-1-5-22-23(16)27(20)11-12-29-22/h1,3,5-7,13,18,20H,2,4,8-12,14,25H2/t18-,20-/m1/s1
  • InChiKey: LEDYBEGWCAWDCY-UYAOXDASSA-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 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
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
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0409 0.2969 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0133 0.0646 0.0578
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0628 0.482 0.5746
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1243 1 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0807 0.6327 0.7542
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0133 0.0646 0.0578
Treponema pallidum methionine aminopeptidase (map) 0.1052 0.839 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0071 0.0071
Echinococcus multilocularis xaa Pro dipeptidase 0.0133 0.0646 0.0646
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1243 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1052 0.839 0.8278
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.1137 0.1073
Toxoplasma gondii methionine aminopeptidase 0.1243 1 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0409 0.2969 0.3539
Echinococcus granulosus xaa pro aminopeptidase 0.0133 0.0646 0.0646
Trypanosoma brucei Metallopeptidase family M24, putative 0.0133 0.0646 0.0578
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0224 0.1414 0.0992
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0133 0.0646 0.0578
Giardia lamblia Methionine aminopeptidase 0.0133 0.0646 0.5
Echinococcus multilocularis FACT complex subunit SPT16 0.0133 0.0646 0.0646
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0133 0.0646 0.0578
Chlamydia trachomatis methionine aminopeptidase 0.1052 0.839 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1052 0.839 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0133 0.0646 0.077
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.012 0.0536 0.0639
Brugia malayi initiation factor 2-associated protein. 0.0133 0.0646 0.0646
Loa Loa (eye worm) hypothetical protein 0.0133 0.0646 0.0578
Chlamydia trachomatis transglycolase/transpeptidase 0.1036 0.8253 0.9824
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0133 0.0646 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0133 0.0646 0.077
Plasmodium falciparum HP12 protein homolog, putative 0.0191 0.1137 0.0525
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0409 0.2969 0.3
Trypanosoma cruzi Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative 0.0133 0.0646 0.0578
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1052 0.839 1
Brugia malayi metallopeptidase family M24 containing protein 0.0133 0.0646 0.0646
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0133 0.0646 0.077
Trypanosoma brucei hypothetical protein, conserved 0.0191 0.1137 0.1073
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1243 1 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0807 0.6327 0.7337
Loa Loa (eye worm) hypothetical protein 0.0133 0.0646 0.0578
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0646
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1036 0.8253 0.9824
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0133 0.0646 0.5
Leishmania major hypothetical protein, conserved 0.0133 0.0646 0.0646
Mycobacterium ulcerans dipeptidase PepE 0.0133 0.0646 0.077
Toxoplasma gondii methionine aminopeptidase 0.1052 0.839 0.8278
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0289 0.1959 0.1697
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1052 0.839 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0133 0.0646 0.0646
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1243 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0133 0.0646 1
Entamoeba histolytica aminopeptidase, putative 0.0133 0.0646 1
Onchocerca volvulus Dipeptidase C homolog 0.0133 0.0646 0.5
Giardia lamblia Xaa-Pro dipeptidase 0.0133 0.0646 0.5
Mycobacterium ulcerans dipeptidase 0.0133 0.0646 0.077
Echinococcus multilocularis methionine aminopeptidase, type I 0.0133 0.0646 0.0646
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1052 0.839 0.839
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0133 0.0646 0.0578
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Plasmodium vivax hypothetical protein, conserved 0.0191 0.1137 0.0525
Loa Loa (eye worm) hypothetical protein 0.0133 0.0646 0.0578
Mycobacterium ulcerans aminopeptidase 0.0133 0.0646 0.077
Treponema pallidum penicillin-binding protein (pbp-1) 0.1036 0.8253 0.9824
Echinococcus granulosus methionine aminopeptidase type I 0.0133 0.0646 0.0646
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0628 0.482 0.5391
Echinococcus multilocularis xaa pro aminopeptidase 0.0133 0.0646 0.0646
Brugia malayi Serotonin receptor 0.0564 0.4279 0.4279
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1243 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.1052 0.839 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Echinococcus granulosus Proliferation associated protein 2G4 0.0133 0.0646 0.0646
Onchocerca volvulus 0.0133 0.0646 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0628 0.482 0.5746
Loa Loa (eye worm) methionine aminopeptidase type I 0.1243 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0133 0.0646 0.5
Entamoeba histolytica peptidase, putative 0.0133 0.0646 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0289 0.1959 0.2336
Trypanosoma cruzi aminopeptidase P1, putative 0.0133 0.0646 0.0578
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1243 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0133 0.0646 0.077
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1243 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0646
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0646
Leishmania major methionine aminopeptidase 2, putative 0.0133 0.0646 0.0646
Trypanosoma brucei Facilitates chromatin transcription complex subunit spt16 0.0133 0.0646 0.0578
Loa Loa (eye worm) initiation factor 2-associated protein 0.0133 0.0646 0.0578
Loa Loa (eye worm) DNA-binding protein 0.0133 0.0646 0.0578
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0133 0.0646 0.077
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0133 0.0646 0.0646
Entamoeba histolytica hypothetical protein, conserved 0.0133 0.0646 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1052 0.839 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1052 0.839 1
Brugia malayi metallopeptidase family M24 containing protein 0.0133 0.0646 0.0646
Toxoplasma gondii hypothetical protein 0.0191 0.1137 0.0525
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0133 0.0646 0.0578
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0133 0.0646 0.077
Leishmania major transcription factor-like protein 0.0133 0.0646 0.0646
Echinococcus granulosus FACT complex subunit SPT16 0.0133 0.0646 0.0646
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0133 0.0646 0.077
Giardia lamblia Xaa-Pro dipeptidase 0.0133 0.0646 0.5
Echinococcus granulosus xaa Pro dipeptidase 0.0133 0.0646 0.0646
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0071 0.0085
Schistosoma mansoni peptidase 0.0133 0.0646 0.077
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0176 0.1006 0.1199
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1243 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0071 0.0071
Echinococcus multilocularis methionyl aminopeptidase 2 0.0133 0.0646 0.0646
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1052 0.839 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1243 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0133 0.0646 0.077
Leishmania major hypothetical protein, conserved 0.0191 0.1137 0.1137
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0289 0.1959 0.2336
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0578
Trypanosoma brucei methionine aminopeptidase, putative 0.1243 1 1
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0133 0.0646 0.0646
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0646
Treponema pallidum penicillin-binding protein (pbp-2) 0.0409 0.2969 0.3
Trypanosoma cruzi aminopeptidase P, putative 0.0133 0.0646 0.0578
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0176 0.1006 0.1199
Echinococcus multilocularis Proliferation associated protein 2G4 0.0133 0.0646 0.0646
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1052 0.839 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0224 0.1414 0.1686
Echinococcus multilocularis xaa Pro dipeptidase 0.0133 0.0646 0.0646
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0133 0.0646 0.077
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1052 0.839 0.8278
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0071 0.0071
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1052 0.839 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1052 0.839 0.8278
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0133 0.0646 0.0646
Chlamydia trachomatis transglycolase/transpeptidase 0.04 0.2894 0.2903
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.0133 0.0646 0.0578
Echinococcus granulosus xaa Pro dipeptidase 0.0133 0.0646 0.0646
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0133 0.0646 0.077
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0133 0.0646 0.0646
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.1137 0.1073
Brugia malayi metallopeptidase family M24 containing protein 0.0133 0.0646 0.0646
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0176 0.1006 0.0465

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.03 mg kg-1 Inhibition of quipazine induced head twitching after peroral administration in rat. ChEMBL. 12639577
Ki (binding) = 2.8 nM Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 2.8 nM Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 16 nM Binding affinity towards DA D2 receptor using [3H]-N-methyl-spiperone as radioligand. ChEMBL. 12639577
Ki (binding) = 16 nM Binding affinity towards DA D2 receptor using [3H]-N-methyl-spiperone as radioligand. ChEMBL. 12639577
Ki (binding) = 664 nM Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ki (binding) = 664 nM Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]-DOI as radioligand. ChEMBL. 12639577
Ratio (binding) = 5.7 Selectivity ratio for inhibition of dopamine D2 receptor to that of 5-HT2A receptor. ChEMBL. 12639577

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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