Detailed information for compound 446587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.363 | Formula: C18H20N2O3
  • H donors: 1 H acceptors: 2 LogP: 2.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(CCc2cc1OC)CC(=O)Nc1cccnc1
  • InChi: 1S/C18H20N2O3/c1-22-16-8-12-5-6-13(15(12)10-17(16)23-2)9-18(21)20-14-4-3-7-19-11-14/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,20,21)
  • InChiKey: FSJNJDCTLYJUKE-UHFFFAOYSA-N  


Substructure search Similarity search

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
Brugia malayi Ribonuclease 2-5A family protein 0.0095 0.14 0.1377
Brugia malayi ShTK domain containing protein 0.01 0.1516 0.1494
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1516 0.1494
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.072 0.5053
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.6316 1
Trichomonas vaginalis set domain proteins, putative 0.0257 0.4988 0.7806
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0043 0.0263 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.2733 0.2536
Loa Loa (eye worm) hypothetical protein 0.01 0.1516 0.3487
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0048 0.0375 0.0185
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.072 0.5053
Loa Loa (eye worm) ShTK domain-containing protein 0.01 0.1516 0.3487
Onchocerca volvulus 0.01 0.1516 0.3003
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.072 0.4659
Schistosoma mansoni tyrosinase precursor 0.01 0.1516 1
Mycobacterium leprae Possible D-ribose-binding protein 0.0272 0.5306 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0375 0.0185
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0382 0.2387
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0263 0.1726
Echinococcus multilocularis Aminotransferase class III 0.0043 0.0263 0.1726
Plasmodium falciparum ornithine aminotransferase 0.0043 0.0263 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.072 0.5146
Loa Loa (eye worm) IRE protein kinase 0.0095 0.14 0.3215
Plasmodium vivax ornithine aminotransferase, putative 0.0043 0.0263 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0026 0.0188
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.2733 0.2536
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.072 0.5146
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.6316 1
Loa Loa (eye worm) ShTK domain-containing protein 0.01 0.1516 0.3487
Treponema pallidum fructose-bisphosphate aldolase 0.0318 0.6316 1
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0095 0.14 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0485 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0263 0.1726
Loa Loa (eye worm) hypothetical protein 0.01 0.1516 0.3487
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Loa Loa (eye worm) tyrosinase 1 0.01 0.1516 0.3487
Schistosoma mansoni jumonji domain containing protein 0.0064 0.072 0.4659
Brugia malayi jmjC domain containing protein 0.0064 0.072 0.0696
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0095 0.14 1
Brugia malayi jmjC domain containing protein 0.0064 0.072 0.0696
Giardia lamblia Fructose-bisphosphate aldolase 0.0318 0.6316 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.4299 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.072 0.4659
Brugia malayi Common central domain of tyrosinase family protein 0.01 0.1516 0.1494
Onchocerca volvulus 0.0257 0.4988 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1516 0.1494
Echinococcus granulosus Aminotransferase class III 0.0043 0.0263 0.1882
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0043 0.0263 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1516 0.1494
Brugia malayi Pre-SET motif family protein 0.0226 0.4299 0.4284
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Onchocerca volvulus 0.01 0.1516 0.3003
Schistosoma mansoni tyrosinase precursor 0.01 0.1516 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0043 0.0263 0.1592
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.2733 0.4897
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.6316 1
Onchocerca volvulus 0.01 0.1516 0.3003
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.01 0.1516 0.1494
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.072 0.1625
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0485 1 1
Onchocerca volvulus 0.01 0.1516 0.3003
Echinococcus granulosus ornithine aminotransferase 0.0043 0.0263 0.1882
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0043 0.0263 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 10.17 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) = 25 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 1 hr ChEMBL. 17964781
Inhibition (functional) = 30 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 2 hrs ChEMBL. 17964781
Inhibition (functional) = 33.33 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 3 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 4 hrs ChEMBL. 17964781
Inhibition (functional) = 35.18 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 6 hrs ChEMBL. 17964781
Inhibition (functional) = 36.67 % Antiinflammatory activity in Wistar rat assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, after 24 hrs ChEMBL. 17964781
Inhibition (functional) = 70.67 % 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) = 70.67 % 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

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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