Detailed information for compound 1681683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.265 | Formula: C22H15Cl2NO3
  • H donors: 1 H acceptors: 3 LogP: 6.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)n1c2cc(ccc2c2c1ccc(c2)Cl)C(C(=O)O)C
  • InChi: 1S/C22H15Cl2NO3/c1-12(22(27)28)13-5-7-17-18-11-16(24)6-8-19(18)25(20(17)10-13)21(26)14-3-2-4-15(23)9-14/h2-12H,1H3,(H,27,28)
  • InChiKey: WKRMQQQULWOWMC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0129 1 1
Brugia malayi Reprolysin 0.0084 0.4702 0.5867
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0129 1 1
Echinococcus multilocularis adam 0.0106 0.7266 0.5245
Loa Loa (eye worm) hypothetical protein 0.008 0.4251 0.4126
Schistosoma mansoni dihydroceramide desaturase 0.0111 0.7865 0.219
Echinococcus granulosus disintegrin and metalloproteinase 0.0111 0.7865 0.7865
Loa Loa (eye worm) disintegrin family protein 0.0066 0.2567 0.2405
Echinococcus granulosus adam 0.0106 0.7266 0.7266
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.008 0.4251 0.4251
Loa Loa (eye worm) hypothetical protein 0.0072 0.3325 0.3181
Brugia malayi hypothetical protein 0.0106 0.7266 0.9218
Brugia malayi Disintegrin family protein 0.0111 0.7865 1
Loa Loa (eye worm) reprolysin 0.0129 1 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0111 0.7865 0.6286
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0129 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20.1 uM Inhibition of FAAH in rat brain homogenates pre-incubated for 10 mins before addition of [3H]anandamide and [3H]AEA substrates for 30 mins by liquid scintillation counting ChEMBL. 23043222
IC50 (binding) > 100 uM Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay ChEMBL. 23043222
IC50 (binding) > 100 uM Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay ChEMBL. 23043222

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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