Detailed information for compound 1637652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.439 | Formula: C23H23FN2O2
  • H donors: 1 H acceptors: 2 LogP: 5.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)COc1nc2ccccc2cc1C(=O)NC1CCCCC1
  • InChi: 1S/C23H23FN2O2/c24-18-12-10-16(11-13-18)15-28-23-20(14-17-6-4-5-9-21(17)26-23)22(27)25-19-7-2-1-3-8-19/h4-6,9-14,19H,1-3,7-8,15H2,(H,25,27)
  • InChiKey: NTNGEMQXAKDQBT-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
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0033 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0033 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.4688 1 1
Mycobacterium ulcerans lipase LipD 0.004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0023 0.0023
Trypanosoma brucei hypothetical protein, conserved 0.004 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0023 0.0023
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Onchocerca volvulus 0.004 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.4688 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0023 0.0023
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.4688 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.4688 1 1
Toxoplasma gondii cathepsin CPC1 0.4688 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0023 1
Mycobacterium leprae Probable lipase LipE 0.004 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.4688 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.4688 1 1
Mycobacterium ulcerans beta-lactamase 0.004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Toxoplasma gondii cathepsin CPC2 0.1779 0.3741 0.3741
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0033 1
Onchocerca volvulus 0.004 0 0.5
Leishmania major hypothetical protein, conserved 0.004 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0023 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.2909 0.6173 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0023 0.7032
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0256 0.0465 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0 0.5
Onchocerca volvulus 0.004 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0033 1
Mycobacterium ulcerans hypothetical protein 0.004 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0023 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.1779 0.3741 0.3741
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0023 0.7032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0023 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 130 nM Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins ChEMBL. 22483967
Ki (binding) = 1200 nM Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins ChEMBL. 22483967

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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