Detailed information for compound 943813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.526 | Formula: C26H19N5O3S
  • H donors: 0 H acceptors: 5 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)n1c2ccccc2c2c1nc(SCc1ccccc1C#N)nn2
  • InChi: 1S/C26H19N5O3S/c1-33-21-12-11-16(13-22(21)34-2)25(32)31-20-10-6-5-9-19(20)23-24(31)28-26(30-29-23)35-15-18-8-4-3-7-17(18)14-27/h3-13H,15H2,1-2H3
  • InChiKey: CCRPWWXLGLLKJK-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 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
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.3481 0.411
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0894 0.0667
Schistosoma mansoni bromodomain containing protein 0.0063 0.8037 0.9986
Schistosoma mansoni zinc finger protein 0.0019 0.0717 0.089
Brugia malayi RNA binding protein 0.0063 0.8048 0.7673
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.7437 0.9213
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3481 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0365
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3481 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.1214 0.1186
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.3481 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.3481 0.3545
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.1214 0.1186
Loa Loa (eye worm) RNA binding protein 0.0063 0.8048 0.8626
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.3481 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.3864 0.3972
Loa Loa (eye worm) TAR-binding protein 0.0063 0.8048 0.8626
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.8048 0.7673
Schistosoma mansoni tar DNA-binding protein 0.0063 0.8048 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0397 0.0114
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.3481 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0365
Schistosoma mansoni tar DNA-binding protein 0.0063 0.8048 1
Echinococcus granulosus zinc finger protein 0.0019 0.0717 0.0545
Echinococcus granulosus tar DNA binding protein 0.0063 0.8048 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.8048 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.1214 0.1508
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.2848 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.3481 0.4325
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3456 0.4078
Echinococcus multilocularis zinc finger protein 0.0019 0.0717 0.0545
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.7437 0.9213
Brugia malayi Inositol-1 0.0036 0.3481 0.223
Brugia malayi TAR-binding protein 0.0063 0.8048 0.7673
Schistosoma mansoni inositol monophosphatase 0.0036 0.3481 0.4325
Loa Loa (eye worm) hypothetical protein 0.007 0.9283 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3481 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.8048 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.8048 0.8626
Loa Loa (eye worm) hypothetical protein 0.004 0.4261 0.4413
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0365
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3481 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.3481 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.8048 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.3481 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4581 0.4769
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3481 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.8048 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.2848 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3481 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.3853 0.2673
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.3481 0.411
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0365
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3456 0.4078
Schistosoma mansoni hypothetical protein 0.002 0.0894 0.111

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay ChEMBL. 25487422
EC50 (functional) = 160 nM Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay ChEMBL. 25487422
Ki (binding) Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells ChEMBL. 25487422
Ki (binding) Displacement of [3H]CP55940 from human CB1R expressed in CHO cells ChEMBL. 25487422

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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