Detailed information for compound 341889

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.352 | Formula: C17H19N3O2
  • H donors: 3 H acceptors: 2 LogP: 3.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(C)cccc1C)N/N=C(/c1ccc(cc1)O)\C
  • InChi: 1S/C17H19N3O2/c1-11-5-4-6-12(2)16(11)18-17(22)20-19-13(3)14-7-9-15(21)10-8-14/h4-10,21H,1-3H3,(H2,18,20,22)/b19-13+
  • InChiKey: HBYYQSMCFNSYMX-CPNJWEJPSA-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
Schistosoma mansoni nuclear hormone receptor 0.0105 0.0112 0.2436
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0222 0.046 1
Schistosoma mansoni RAR-like nuclear receptor 0.0222 0.046 1
Schistosoma mansoni nuclear hormone receptor 0.0105 0.0112 0.2436
Echinococcus granulosus Nuclear hormone receptor HR96 0.0105 0.0112 0.2436
Schistosoma mansoni coup transcription factor 0.0222 0.046 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0222 0.046 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0222 0.046 0.0352
Loa Loa (eye worm) hypothetical protein 0.0117 0.0149 0.0038
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0105 0.0112 0.2436
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0222 0.046 0.2115
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0222 0.046 0.0352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0222 0.046 0.0352
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0222 0.046 0.2115
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0105 0.0112 0.2436
Echinococcus granulosus ecdysone induced protein 78C 0.0222 0.046 1
Brugia malayi nuclear receptor RXR 0.0117 0.0149 0.0038
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0222 0.046 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0222 0.046 0.0352
Onchocerca volvulus Bile acid receptor homolog 0.3434 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0222 0.046 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0222 0.046 0.0352
Schistosoma mansoni steroid hormone receptor ad4bp 0.0222 0.046 1
Brugia malayi Nuclear hormone receptor-like 1 0.0117 0.0149 0.0038
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0222 0.046 0.0352
Brugia malayi hypothetical protein 0.0117 0.0149 0.0038
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0105 0.0112 0.0515
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0105 0.0112 0.0515
Loa Loa (eye worm) steroid hormone receptor 0.0222 0.046 0.0352
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0117 0.0149 0.3246
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0222 0.046 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0222 0.046 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0222 0.046 0.0352
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0105 0.0112 0.2436
Echinococcus granulosus Nuclear hormone receptor HR96 0.0105 0.0112 0.2436
Brugia malayi steroid hormone receptor 0.0222 0.046 0.0352
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0222 0.046 0.0352
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0222 0.046 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0149 0.0038
Schistosoma mansoni retinoic acid receptor RXR 0.0222 0.046 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0799 0.2173 1
Brugia malayi nuclear receptor NHR-88 0.0222 0.046 0.0352
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0.046 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0222 0.046 0.0352
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0.046 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0222 0.046 0.2115
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0222 0.046 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0.046 0.2115
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0222 0.046 0.0352
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0.046 0.2115
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0117 0.0149 0.3246
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0222 0.046 0.0352
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0117 0.0149 0.3246
Loa Loa (eye worm) hypothetical protein 0.0117 0.0149 0.0038
Brugia malayi Steroid receptor seven-up type 2 0.0222 0.046 0.0352
Brugia malayi Nuclear hormone receptor-like 1 0.0222 0.046 0.0352
Echinococcus multilocularis FTZ F1 alpha 0.0222 0.046 0.2115
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0222 0.046 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0222 0.046 0.2115
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0105 0.0112 0.2436
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0222 0.046 0.0352
Schistosoma mansoni nuclear hormone receptor 0.0222 0.046 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0222 0.046 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0149 0.0038
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0222 0.046 1
Schistosoma mansoni thyroid hormone receptor 0.0222 0.046 1
Brugia malayi nuclear hormone receptor 0.0222 0.046 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0222 0.046 0.0352
Schistosoma mansoni zinc finger protein 0.0105 0.0112 0.2436
Schistosoma mansoni nuclear receptor nhr-48 0.0105 0.0112 0.2436
Brugia malayi hypothetical protein 0.0117 0.0149 0.0038
Brugia malayi Nuclear hormone receptor-like 1 0.0117 0.0149 0.0038
Onchocerca volvulus Protein ultraspiracle homolog 0.0222 0.046 0.0352
Brugia malayi photoreceptor-specific nuclear receptor 0.0222 0.046 0.0352
Echinococcus multilocularis thyroid hormone receptor alpha 0.0222 0.046 0.2115
Echinococcus granulosus nuclear receptor nhr 48 0.0105 0.0112 0.2436
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0105 0.0112 0.0515
Echinococcus multilocularis ecdysone induced protein 78C 0.0222 0.046 0.2115
Schistosoma mansoni nuclear receptor 0.0105 0.0112 0.2436
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Schistosoma mansoni thyroid hormone receptor 0.0222 0.046 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0222 0.046 0.0352
Loa Loa (eye worm) hypothetical protein 0.0117 0.0149 0.0038
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0222 0.046 0.0352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0222 0.046 0.0352
Schistosoma mansoni nuclear receptor 0.0105 0.0112 0.2436
Echinococcus granulosus thyroid hormone receptor alpha 0.0105 0.0112 0.2436
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0117 0.0149 0.0038
Loa Loa (eye worm) hypothetical protein 0.3434 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0222 0.046 0.0352
Loa Loa (eye worm) hypothetical protein 0.0222 0.046 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0222 0.046 0.0352
Echinococcus granulosus FTZ F1 alpha 0.0222 0.046 1
Onchocerca volvulus 0.0222 0.046 0.0352
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0105 0.0112 0.0515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0222 0.046 0.0352
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0117 0.0149 0.0687
Echinococcus multilocularis nuclear receptor nhr 48 0.0105 0.0112 0.0515
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0222 0.046 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0105 0.0112 0.0515
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0222 0.046 0.0352

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1 Number of rats protected at a dose of 30 mg/Kg when given oral at 0.25 h upon maximal electroshock seizure; Total number of rats = 4 ChEMBL. 16190747
Activity (functional) = 2 Number of rats protected at a dose of 30 mg/Kg when given oral at 0.5 h upon maximal electroshock seizure; Total number of rats = 4 ChEMBL. 16190747
Activity (functional) = 3 Number of rats protected at a dose of 30 mg/Kg when given oral at 2 h upon maximal electroshock seizure; Total number of rats = 4 ChEMBL. 16190747
Activity (functional) = 4 Number of rats protected at a dose of 30 mg/Kg when given oral at 4 h upon maximal electroshock seizure; Total number of rats = 4 ChEMBL. 16190747
Activity (functional) = 4 Number of rats protected at a dose of 30 mg/Kg when given oral at 1 h upon maximal electroshock seizure; Total number of rats = 4 ChEMBL. 16190747
Activity (functional) = 198 Post treatment activity score for CNS study using a actophotometer at a dose of 100 mg/Kg after 1 h when given i.p., in mice (No. of animals 6); Control (24h before) 260 ChEMBL. 16190747
Activity (functional) = 198 Post treatment immobility time for CNS study using Porsolts swimpool test at a dose of 100 mg/Kg after 1 h when given i.p., in mice (No. of animals 6); Control (24h before) 164 ChEMBL. 16190747
Activity (functional) = 205 Post treatment activity score for CNS study using a actophotometer at a dose of 100 mg/Kg after 0.5 h when given i.p., in mice (No. of animals 6); Control (24h before) 260 ChEMBL. 16190747
Activity (functional) = 81.1 ug/100mg of tissue Effect of the compound on GABA level in rat whole brain concentration after 2 h post-treatment at a dose of 100 mg/Kg when given i.p.; Control 48.4 ChEMBL. 16190747
Activity (functional) = 93.6 ug/100mg of tissue Effect of the compound on GABA level in rat whole brain concentration after 7 days post-treatment at a dose of 30 mg/Kg when given orally; Control 50.5 ChEMBL. 16190747
ED50 (functional) = 41.6 mg kg-1 Effective dose required for anticonvulsant activity when given i.p., at 0.25 h in rat upon maximal electroshock seizure ChEMBL. 16190747
Inhibition (binding) = 0 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 3 h ChEMBL. 16190747
Inhibition (binding) = 0 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 4.5 h ChEMBL. 16190747
Inhibition (functional) = 0 % Ex vitro percentage inhibition activity of the compound against GABA-T enzyme at a concentration of 1.25 uM after 3 h ChEMBL. 16190747
Inhibition (binding) = 0 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 3 h ChEMBL. 16190747
Inhibition (binding) = 0 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 4.5 h ChEMBL. 16190747
Inhibition (functional) = 25 % Ex vitro percentage inhibition activity of the compound against GABA-T enzyme at a concentration of 1.25 uM after 4.5 h ChEMBL. 16190747
Inhibition (binding) = 55 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 6 h ChEMBL. 16190747
Inhibition (binding) = 55 % In vitro percentage inhibition activity against GABA-T enzyme at a concentration of 2.5 uM after 6 h ChEMBL. 16190747
Inhibition (functional) = 60 % Ex vitro percentage inhibition activity of the compound against GABA-T enzyme at a concentration of 1.25 uM after 6 h ChEMBL. 16190747
MES (functional) = 100 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon maximal electroshock seizure ChEMBL. 16190747
MES (functional) = 100 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon maximal electroshock seizure ChEMBL. 16190747
MES (functional) = 300 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 4 h in mice upon maximal electroshock seizure ChEMBL. 16190747
MES (functional) = 300 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 4 h in mice upon maximal electroshock seizure ChEMBL. 16190747
NT (functional) - 0 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., in mice upon neurotoxicity seizure using rotorod test; Absence of activity ChEMBL. 16190747
NT (functional) - 0 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon neurotoxicity seizure using rotorod test; Absence of activity ChEMBL. 16190747
PI (functional) > 1.6 Protective index between effective dose and toxic dose in rat ChEMBL. 16190747
PIC seizure (functional) = 30 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., in mice upon subcutaneous picrotoxin seizure ChEMBL. 16190747
PTZ seizure (functional) = 300 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon subcutaneous pentylenetetrazol seizure ChEMBL. 16190747
PTZ seizure (functional) = 300 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon subcutaneous pentylenetetrazol seizure ChEMBL. 16190747
STY seizure (functional) = 30 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon subcutaneous strychnine seizure ChEMBL. 16190747
STY seizure (functional) = 30 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 0.5 h in mice upon subcutaneous strychnine seizure ChEMBL. 16190747
STY seizure (functional) = 100 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 2 h in mice upon subcutaneous strychnine seizure ChEMBL. 16190747
STY seizure (functional) = 100 mg kg-1 Minimum dose required for anticonvulsant activity when given i.p., at 2 h in mice upon subcutaneous strychnine seizure ChEMBL. 16190747
TD50 (functional) > 68 mg kg-1 Toxic dose observed for anticonvulsant activity when given i.p., at 0.25 h in rat upon neurotoxicity seizure ChEMBL. 16190747
Time (functional) = 108 min Mean sleeping time evaluated for CNS study using the pentobarbital-induced narcosis model at a dose of 100 mg/Kg when given i.p., in mice (No. of animals 6) ChEMBL. 16190747

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.