Detailed information for compound 446370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.424 | Formula: C23H21FN2O
  • H donors: 0 H acceptors: 1 LogP: 4.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Cn1cc(c2c1cccc2)/C=C/1\N2CCC(C1=O)CC2
  • InChi: 1S/C23H21FN2O/c24-19-7-5-16(6-8-19)14-26-15-18(20-3-1-2-4-21(20)26)13-22-23(27)17-9-11-25(22)12-10-17/h1-8,13,15,17H,9-12,14H2/b22-13-
  • InChiKey: YLLPMBLABONSAM-XKZIYDEJSA-N  

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 2 (macrophage) Starlite/ChEMBL References
Mus musculus cannabinoid receptor 1 (brain) 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
Brugia malayi Nuclear hormone receptor-like 1 0.0202 0.956 0.9452
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0118 0.4784 0.5004
Schistosoma mansoni thyroid hormone receptor 0.0119 0.4806 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9507 0.9945
Echinococcus multilocularis endothelin converting enzyme 1 0.0069 0.1972 0.3566
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0202 0.956 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0952 0.0996
Onchocerca volvulus 0.0041 0.0401 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0041 0.0401 1
Onchocerca volvulus 0.0041 0.0401 1
Schistosoma mansoni hypothetical protein 0.0102 0.3873 0.8045
Loa Loa (eye worm) hypothetical protein 0.0051 0.0952 0.0996
Brugia malayi Angiotensin-converting enzyme family protein 0.0118 0.4784 0.3503
Mycobacterium leprae probable zinc metalloprotease 0.0069 0.1972 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0069 0.1972 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0069 0.1972 0.4059
Onchocerca volvulus 0.0041 0.0401 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0102 0.3873 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Echinococcus multilocularis thyroid hormone receptor alpha 0.0119 0.4806 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1972 0.2063
Loa Loa (eye worm) hypothetical protein 0.0051 0.0952 0.0996
Loa Loa (eye worm) peptidase family M13 containing protein 0.0051 0.0952 0.0996
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Toxoplasma gondii peptidase family M13 protein 0.0069 0.1972 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0069 0.1972 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0102 0.3873 0.7882
Loa Loa (eye worm) hypothetical protein 0.0069 0.1972 0.2063
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0041 0.0401 0.0766
Onchocerca volvulus 0.0041 0.0401 1
Schistosoma mansoni thyroid hormone receptor 0.0119 0.4806 1
Brugia malayi Nuclear hormone receptor-like 1 0.0202 0.956 0.9452
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Loa Loa (eye worm) hypothetical protein 0.0051 0.0952 0.0996
Echinococcus granulosus endothelin converting enzyme 1 0.0069 0.1972 0.4524
Loa Loa (eye worm) peptidase family M13 containing protein 0.0051 0.0952 0.0996
Loa Loa (eye worm) hypothetical protein 0.0052 0.102 0.1067
Loa Loa (eye worm) hypothetical protein 0.0069 0.1972 0.2063

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.33 nM Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting ChEMBL. 23466226
Ki (binding) = 9.23 nM Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 23466226
Survival (functional) = 0.71 Growth inhibition of HT29 cells assessed as relative survival at 150 uM after 2 hrs relative to control ChEMBL. 17980582
Survival (functional) > 70 % Cell survival of human HT29 cells at 150 uM after 2 hrs ChEMBL. 17980582
Survival (functional) > 70 % Cell survival of human HT29 cells at 150 uM after 2 hrs ChEMBL. 17980582

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

2 literature references were collected for this gene.

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