Detailed information for compound 419998

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.851 | Formula: C25H25Cl3N4O
  • H donors: 1 H acceptors: 2 LogP: 7.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)CCCc1c2n(nc1C(=O)NN1CCCCCC1)c1ccc(cc1Cl)Cl
  • InChi: 1S/C25H25Cl3N4O/c26-17-8-10-19-16(14-17)6-5-7-20-23(25(33)30-31-12-3-1-2-4-13-31)29-32(24(19)20)22-11-9-18(27)15-21(22)28/h8-11,14-15H,1-7,12-13H2,(H,30,33)
  • InChiKey: REFKOFQJNBBJBM-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 cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) References
Mus musculus cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium ulcerans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) Get druggable targets OG5_132746 All targets in OG5_132746
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Possible alanine rich transferase 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 147 aa 148 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1429 0.5 0.5
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1429 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Intrinsic activity at CB1 receptor in mouse N1E-115 cells assessed as phosphorylation of ERK1/2 at 1 nM to 10 uM after 10 mins by Western blot method LITERATURE. 27240274
Activity (functional) 0 Effect on upper gastrointestinal motility in CD1 mouse at 0.1 mg/kg, ip ChEMBL. 16279795
Activity (functional) 0 Reversal of 0.5 mg/kg WIN 55212-2-induced inhibitory effect on upper gastrointestinal motility in CD1 mouse at 0.1 mg/kg, ip ChEMBL. 16279795
Activity (functional) = 65 % Increase in upper gastrointestinal motility in CD1 mouse at 0.5 to 1 mg/kg, ip ChEMBL. 16279795
Activity (functional) = 65 % Increase in upper gastrointestinal motility in CD1 mouse at 0.5 to 1 mg/kg, ip ChEMBL. 16279795
Activity (binding) = 102 % Antagonist activity at CB1 receptor in mouse N1E-115 cells assessed as inhibition of WIN55,212-2-induced phosphorylation of ERK1/2 by measuring phosphorylated ERK1/2 level at 1 uM preincubated for 5 mins followed by WIN55,212-2 addition measured after 10 mins by Western blot method (Rvb = 185 +/- 12%) LITERATURE. 27240274
Intrinsic activity (binding) = 107 % Intrinsic activity at CB1 receptor in mouse N1E-115 cells assessed as phosphorylation of ERK1/2 at 1 uM after 10 mins by Western blot method relative to control LITERATURE. 27240274
Ki (binding) = 0.001 nM Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain ChEMBL. 16279795
Ki (binding) = 2 nM Displacement of [3H]CP55940 from CB2 receptor in CD1 mouse spleen ChEMBL. 16279795
Ki (binding) = 4.5 nM Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry LITERATURE. 27240274
Ki (binding) = 28.1 nM Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry LITERATURE. 27240274
Ratio Ki (binding) = 2000 Selectivity for CB1 receptor over CB2 receptor in CD1 mouse ChEMBL. 16279795
Ratio Ki (binding) = 2000 Selectivity for CB1 receptor over CB2 receptor in CD1 mouse ChEMBL. 16279795

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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