Detailed information for compound 1056275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.906 | Formula: C22H27ClFNO3
  • H donors: 0 H acceptors: 1 LogP: 4.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)COCc1ccc(cc1)F.Cl
  • InChi: 1S/C22H26FNO3.ClH/c1-26-22(25)20-6-2-17(3-7-20)14-24-12-10-19(11-13-24)16-27-15-18-4-8-21(23)9-5-18;/h2-9,19H,10-16H2,1H3;1H
  • InChiKey: CUSWXDVRJPXMSE-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
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2C References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2B Starlite/ChEMBL References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 2A References
Mus musculus dopamine receptor D2 Starlite/ChEMBL References
Mus musculus sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
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 hexokinase 0.0071 0.0045 0.0045
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.5097 1 1
Schistosoma mansoni trans-prenyltransferase 0.1374 0.2627 0.2627
Onchocerca volvulus 0.0071 0.0045 0.5173
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.1374 0.2627 0.2627
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.1023 0.1931 0.1931
Trypanosoma brucei hexokinase 0.0071 0.0045 0.0045
Leishmania major polyprenyl synthase, putative 0.1737 0.3345 0.3345
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.5097 1 1
Trypanosoma cruzi phytoene synthase, putative 0.0092 0.0087 0.0087
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.5097 1 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.0355 0.0355
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.1374 0.2627 0.5
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.1374 0.2627 0.2627
Loa Loa (eye worm) hypothetical protein 0.0092 0.0087 0.0087
Leishmania major hexokinase, putative 0.0071 0.0045 0.0045
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.1374 0.2627 0.2562
Leishmania major farnesyl pyrophosphate synthase 0.5097 1 1
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.1023 0.1931 0.1931
Echinococcus granulosus hypothetical protein 0.0845 0.1578 0.1578
Brugia malayi Polyprenyl synthetase family protein 0.1374 0.2627 0.2627
Echinococcus granulosus Squalene phytoene synthase 0.0092 0.0087 0.0087
Loa Loa (eye worm) polyprenyl synthetase 0.1374 0.2627 0.2627
Plasmodium falciparum hexokinase 0.0071 0.0045 0.0045
Schistosoma mansoni hexokinase 0.0071 0.0045 0.0045
Entamoeba histolytica hexokinase 1 0.0071 0.0045 0.0172
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.1374 0.2627 0.2562
Loa Loa (eye worm) polyprenyl synthetase 0.5097 1 1
Brugia malayi Muscleblind-like protein 0.0146 0.0194 0.0194
Brugia malayi hexokinase 0.0071 0.0045 0.0045
Trypanosoma cruzi solanesyl-diphosphate synthase 0.1374 0.2627 0.2627
Echinococcus multilocularis Squalene phytoene synthase 0.0092 0.0087 0.0087
Echinococcus multilocularis hexokinase 0.0071 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0491 0.0878 0.0878
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.5097 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.5097 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0001 0.0001
Echinococcus multilocularis hexokinase 0.0071 0.0045 0.0045
Giardia lamblia Farnesyl diphosphate synthase 0.5097 1 0.5
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.1374 0.2627 0.2627
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.1374 0.2627 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.0194 0.0194
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.5097 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.1737 0.3345 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.1737 0.3345 0.3345
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.1737 0.3345 0.3345
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.1023 0.1931 0.1931
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.1023 0.1931 0.1931
Trypanosoma cruzi squalene synthase, putative 0.0295 0.0489 0.0489
Echinococcus granulosus hexokinase 0.0071 0.0045 0.0045
Echinococcus multilocularis sterol O acyltransferase 1 0.0491 0.0878 0.0878
Loa Loa (eye worm) hypothetical protein 0.0146 0.0194 0.0194
Leishmania major solanesyl-diphosphate synthase, putative 0.1374 0.2627 0.2627
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.1374 0.2627 0.2562
Trypanosoma brucei farnesyl pyrophosphate synthase 0.5097 1 1
Entamoeba histolytica hexokinase 2 0.0071 0.0045 0.0172
Loa Loa (eye worm) hexokinase type II 0.0071 0.0045 0.0045
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.1023 0.1931 0.1931
Trypanosoma cruzi hexokinase, putative 0.0071 0.0045 0.0045
Echinococcus granulosus hexokinase 0.0071 0.0045 0.0045
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0092 0.0087 1
Brugia malayi Serotonin receptor 0.0567 0.1028 0.1028
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.1023 0.1931 0.1931
Trypanosoma cruzi polyprenyl synthase, putative 0.1737 0.3345 0.3345
Echinococcus multilocularis muscleblind protein 1 0.0146 0.0194 0.0194
Trypanosoma brucei hexokinase, putative 0.0071 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0443 0.0783 0.0783
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.1374 0.2627 0.2562
Toxoplasma gondii hexokinase 0.0071 0.0045 0.0045
Echinococcus granulosus hexokinase 0.0071 0.0045 0.0045
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.5097 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.1374 0.2627 0.5
Trypanosoma cruzi hexokinase, putative 0.0071 0.0045 0.0045
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.1374 0.2627 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.5097 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0491 0.0878 0.0878
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.0786 0.0786
Onchocerca volvulus 0.0071 0.0045 0.5173
Schistosoma mansoni hypothetical protein 0.0092 0.0087 0.0087
Echinococcus granulosus muscleblind protein 0.0146 0.0194 0.0194
Echinococcus granulosus farnesyl pyrophosphate synthase 0.5097 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1374 0.2627 0.2627
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1374 0.2627 0.2627
Trypanosoma cruzi polyprenyl synthase, putative 0.1737 0.3345 0.3345
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.1023 0.1931 0.1931
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.5097 1 1
Leishmania major hexokinase, putative 0.0071 0.0045 0.0045
Plasmodium vivax hexokinase, putative 0.0071 0.0045 0.0045
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.1737 0.3345 0.3345
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.1737 0.3345 0.3345
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.1374 0.2627 0.2627
Echinococcus granulosus sterol O acyltransferase 1 0.0491 0.0878 0.0878
Loa Loa (eye worm) hexokinase 0.0071 0.0045 0.0045
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.5097 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.1555 0.1555
Schistosoma mansoni farnesyl pyrophosphate synthase 0.5097 1 1
Schistosoma mansoni glutathione synthetase 0.1374 0.2627 0.2627
Trypanosoma cruzi squalene synthase, putative 0.0295 0.0489 0.0489
Trypanosoma brucei hexokinase 0.0071 0.0045 0.0045
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.0786 0.0786
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.5097 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.1737 0.3345 0.3345
Trypanosoma brucei squalene synthase, putative 0.0295 0.0489 0.0489
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.1374 0.2627 0.2627
Leishmania major hypothetical protein, conserved 0.0092 0.0087 0.0087
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.1374 0.2627 0.2627
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.1374 0.2627 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.1374 0.2627 0.5
Leishmania major squalene synthase, putative 0.0295 0.0489 0.0489
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.1374 0.2627 0.2562
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.0786 0.0786
Echinococcus multilocularis muscleblind protein 0.0146 0.0194 0.0194
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.1374 0.2627 0.2627
Treponema pallidum hexokinase (hxk) 0.0071 0.0045 0.0135
Brugia malayi Hexokinase family protein 0.0071 0.0045 0.0045
Onchocerca volvulus 0.0071 0.0045 0.5173
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1374 0.2627 0.2627
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.1023 0.1931 0.1931
Echinococcus multilocularis hexokinase type 2 0.0071 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0445 0.0786 0.0786
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.5097 1 1
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.1023 0.1931 0.1931
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.0786 0.0786
Loa Loa (eye worm) hexokinase 0.0071 0.0045 0.0045
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.1023 0.1931 0.1931
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.1374 0.2627 0.5
Echinococcus granulosus hexokinase type 2 0.0071 0.0045 0.0045

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 mg kg-1 Oral potency tested by using anti-mescaline test ChEMBL. 1360026
IC50 (binding) = 1980 nM In vitro binding affinity towards dopamine receptor D2 ChEMBL. 1360026
Ki (binding) = 7 nM In vitro binding affinity for the mouse sigma opioid receptor ChEMBL. 1360026
Ki (binding) = 313 nM In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors ChEMBL. 1360026

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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