Detailed information for compound 516315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.436 | Formula: C21H25F4N3O
  • H donors: 0 H acceptors: 1 LogP: 5.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1F)C(F)(F)F)/N=c/1\cc(n(n1CC1CCC1)C)C(C)(C)C
  • InChi: 1S/C21H25F4N3O/c1-20(2,3)16-11-17(28(27(16)4)12-13-7-5-8-13)26-19(29)14-9-6-10-15(18(14)22)21(23,24)25/h6,9-11,13H,5,7-8,12H2,1-4H3/b26-17+
  • InChiKey: IDRVMUAIPDDUSW-YZSQISJMSA-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
Homo sapiens 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
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.1877 0.6038 0.6038
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0153 0.0273 0.0273
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0153 0.0273 0.0273
Echinococcus granulosus thymidylate synthase 0.3062 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.1877 0.6038 0.6038
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3062 1 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0153 0.0273 0.0273
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3062 1 1
Onchocerca volvulus 0.3062 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0071 0 0.5
Echinococcus multilocularis thymidylate synthase 0.3062 1 1
Giardia lamblia CDC8 0.0071 0 0.5
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0375 0.1015 0.1015
Onchocerca volvulus 0.0572 0.1676 0.1676
Chlamydia trachomatis thymidylate kinase 0.0071 0 0.5
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0153 0.0273 0.0273
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0375 0.1015 0.1015
Mycobacterium tuberculosis Hypothetical protein 0.1457 0.4633 0.4633
Mycobacterium ulcerans thymidylate synthase 0.3062 1 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0138 0.0226 0.0226
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.0138 0.0226 0.0226
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Brugia malayi hypothetical protein 0.1457 0.4633 0.4633
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0138 0.0226 0.0226
Wolbachia endosymbiont of Brugia malayi orotidine-5'-phosphate decarboxylase 0.0677 0.2028 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0138 0.0226 0.0226
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0153 0.0273 0.0273
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.1877 0.6038 0.6038
Loa Loa (eye worm) thymidylate synthase 0.3062 1 1
Treponema pallidum thymidylate kinase (tmk) 0.0071 0 0.5
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0153 0.0273 0.0273
Brugia malayi orotate phosphoribosyltransferase family protein 0.0153 0.0273 0.0273
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0138 0.0226 0.0226
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0153 0.0273 0.0273
Trichomonas vaginalis conserved hypothetical protein 0.1457 0.4633 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3062 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3062 1 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0153 0.0273 0.0273
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0138 0.0226 0.0226
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0375 0.1015 0.1015
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1457 0.4633 0.4633
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0375 0.1015 0.1015

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.32 nM Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 18006322
EC50 (functional) = 0.32 nM Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 18006322
Emax (functional) = 96 % Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay relative to CP55940 ChEMBL. 18006322
Emax (functional) = 96 % Agonist activity at human recombinant CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay relative to CP55940 ChEMBL. 18006322
IC50 (binding) = 1.7 nM Displacement of [3H]CP55940 from human recombinant CB2 receptor expressed in CHO cells ChEMBL. 18006322
IC50 (binding) = 1.7 nM Displacement of [3H]CP55940 from human recombinant CB2 receptor expressed in CHO cells ChEMBL. 18006322
IC50 (binding) = 940 nM Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells ChEMBL. 18006322
IC50 (binding) = 940 nM Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells ChEMBL. 18006322

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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