Detailed information for compound 1799724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.77 | Formula: C16H16ClN3O3
  • H donors: 2 H acceptors: 1 LogP: 3.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N/NC(=O)Nc2ccccc2Cl)ccc1OC
  • InChi: 1S/C16H16ClN3O3/c1-22-14-8-7-11(9-15(14)23-2)10-18-20-16(21)19-13-6-4-3-5-12(13)17/h3-10H,1-2H3,(H2,19,20,21)/b18-10+
  • InChiKey: NUDVHLVJLOQMAT-VCHYOVAHSA-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
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0763 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0328 0.3989 0.3989
Brugia malayi amidase 0.0328 0.3989 0.3989
Trypanosoma brucei lipase domain protein, putative 0.0763 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0763 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.004 0 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.004 0 0.5
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0763 1 1
Loa Loa (eye worm) hypothetical protein 0.0328 0.3989 0.3989
Leishmania major hypothetical protein, conserved 0.0763 1 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.004 0 0.5
Trypanosoma brucei lipase domain protein, putative 0.0763 1 1
Loa Loa (eye worm) lipase 0.0763 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0328 0.3989 0.3989
Schistosoma mansoni fatty-acid amide hydrolase 0.0328 0.3989 1
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0763 1 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.004 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0328 0.3989 0.3989
Trichomonas vaginalis lipase containing protein, putative 0.0763 1 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0763 1 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.004 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0162 0.1689 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.004 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0328 0.3989 0.3989
Mycobacterium tuberculosis Carboxylesterase LipT 0.0162 0.1689 1
Onchocerca volvulus 0.0763 1 0.5
Schistosoma mansoni amidase 0.0328 0.3989 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 100 mg/kg, ip measured at 2 hr by rotarod test relative to control ChEMBL. No reference
Activity (functional) Anticonvulsant activity in Mus musculus (mouse) assessed as protection against maximal-electric shock-induced seizures at 30 to 300 mg/kg, ip measured at 0.5 hr ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 100 mg/kg, ip measured at 4 hr by rotarod test relative to control ChEMBL. No reference
Activity (functional) Anticonvulsant activity in Mus musculus (mouse) assessed as protection against 6 Hz psychomotor-induced clonic seizures at 100 mg/kg, i.p. measured at 0.5 hr relative to control ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 100 mg/kg, ip measured at 0.25 hr by rotarod test relative to control ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 30 to 300 mg/kg, ip measured at 0.5 hr by rotarod test ChEMBL. No reference
Activity (functional) Anticonvulsant activity in Mus musculus (mouse) assessed as protection against scMET-induced clonic seizures at 30 to 300 mg/kg, ip measured at 0.5 to 4 hr ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 100 mg/kg, ip measured at 1 hr by rotarod test relative to control ChEMBL. No reference
Activity (functional) Anticonvulsant activity in Mus musculus (mouse) assessed as protection against 6 Hz psychomotor-induced clonic seizures at 100 mg/kg, i.p. measured at 1 hr relative to control ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 30 to 300 mg/kg, ip measured at 4 hr by rotarod test ChEMBL. No reference
Activity (ADMET) Neurotoxicity in Mus musculus (mouse) assessed as motor impairment at 100 mg/kg, ip measured at 0.5 hr by rotarod test relative to control ChEMBL. No reference
Activity (functional) = 25 % Anticonvulsant activity in Mus musculus (mouse) assessed as protection against 6 Hz psychomotor-induced clonic seizures at 100 mg/kg, ip measured at 2 hr relative to control ChEMBL. No reference
Activity (functional) = 25 % Anticonvulsant activity in Mus musculus (mouse) assessed as protection against 6 Hz psychomotor-induced clonic seizures at 100 mg/kg, i.p. measured at 4 hr relative to control ChEMBL. No reference
Activity (functional) = 25 % Anticonvulsant activity in Mus musculus (mouse) assessed as protection against 6 Hz psychomotor-induced clonic seizures at 100 mg/kg, i.p. measured at 0.25 hr relative to control ChEMBL. No reference
MED (functional) = 100 mg kg-1 Anticonvulsant activity in i.p. dosed Mus musculus (mouse) assessed as protection against maximal-electric shock-induced seizures measured at 4 hr ChEMBL. No reference

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

No literature references available for this target.

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