Detailed information for compound 446581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.402 | Formula: C20H23NO3
  • H donors: 1 H acceptors: 1 LogP: 3.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(CCc2cc1OC)CC(=O)Nc1ccc(cc1)C
  • InChi: 1S/C20H23NO3/c1-13-4-8-16(9-5-13)21-20(22)11-15-7-6-14-10-18(23-2)19(24-3)12-17(14)15/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,21,22)
  • InChiKey: LNGZONZMVAZXNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0076 0 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.2411 0.2411
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0076 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0076 0 0.5
Onchocerca volvulus 0.0444 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Trypanosoma cruzi Carboxypeptidase-like protein 0.0076 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0076 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.2411 0.2411
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0444 1 1
Trypanosoma brucei Carboxypeptidase-like protein 0.0076 0 0.5
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0444 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Toxoplasma gondii zinc carboxypeptidase, putative 0.0076 0 0.5
Toxoplasma gondii flagellar/basal body protein 0.0076 0 0.5
Onchocerca volvulus 0.0444 1 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0076 0 0.5
Echinococcus granulosus geminin 0.0165 0.2411 0.2411
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Brugia malayi Carboxypeptidase A2 precursor 0.0076 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Echinococcus multilocularis geminin 0.0165 0.2411 0.2411
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0076 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0076 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0076 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0076 0 0.5
Onchocerca volvulus 0.0444 1 1
Loa Loa (eye worm) hypothetical protein 0.0368 0.7928 1
Onchocerca volvulus 0.0444 1 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0444 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20.33 Analgesic activity in Swiss Albino mouse assessed as number of acetic acid-induced writhing at 100 mg/kg, po after 1 hr relative to control ChEMBL. 17964781
Inhibition (functional) = 26 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 2 hrs ChEMBL. 17964781
Inhibition (functional) = 30 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 24 hrs ChEMBL. 17964781
Inhibition (functional) = 32.81 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 4 hrs ChEMBL. 17964781
Inhibition (functional) = 34.38 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 1 hr ChEMBL. 17964781
Inhibition (functional) = 34.78 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 3 hrs ChEMBL. 17964781
Inhibition (functional) = 37.04 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 6 hrs ChEMBL. 17964781
Inhibition (functional) = 41.36 % Analgesic activity in Swiss Albino mouse assessed as inhibition of acetic acid-induced writhing responses at 100 mg/kg, po after 1 hr ChEMBL. 17964781
Inhibition (functional) = 41.36 % Analgesic activity in Swiss Albino mouse assessed as inhibition of acetic acid-induced writhing responses at 100 mg/kg, po after 1 hr ChEMBL. 17964781
UI (ADMET) = 0 Toxicity in 24 hrs fasted Wistar rat assessed as ulcer index at 100 mg/kg, po after 6 hrs ChEMBL. 17964781

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.