Detailed information for compound 11544

Basic information

Technical information
  • TDR Targets ID: 11544
  • Name: 5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-be nzodiazepin-2-one
  • MW: 329.738 | Formula: C16H12ClN3O3
  • H donors: 0 H acceptors: 3 LogP: 3.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1Cl
  • InChi: 1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
  • InChiKey: AZVBJJDUDXZLTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ID 690
  • Clonazepam, methyl
  • Clonazepam, methylated
  • 5527-71-9
  • 2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-
  • 5-(2-Chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one
  • 5-(2-Chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one
  • 5-(o-Chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one
  • ID-690
  • Ro 05-4082
  • Ro 5-4082

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni high voltage-activated calcium channel beta subunit 1 Curated by TDR Targets No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Voltage-dependent L-type calcium channel subunit beta-2, putative Get druggable targets OG5_246029 All targets in OG5_246029
Schistosoma japonicum expressed protein Get druggable targets OG5_246029 All targets in OG5_246029
Echinococcus granulosus high voltage activated calcium channel beta Get druggable targets OG5_246029 All targets in OG5_246029
Schistosoma mansoni high voltage-activated calcium channel beta subunit 1 Get druggable targets OG5_246029 All targets in OG5_246029
Echinococcus multilocularis high voltage activated calcium channel beta Get druggable targets OG5_246029 All targets in OG5_246029
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

Activities

Activity type Activity value Assay description Source Reference
Anti-fighting behaviour (functional) = 5.12 Compound was evaluated for the Anti-fighting behavior. ChEMBL. 2202830
Anti-pent effect (functional) = 6.92 Evaluation for the Anti-pentylenetetrazole effect. ChEMBL. 2202830
Clined screen test (functional) = 4.04 Evaluation of inclined screen test. ChEMBL. 2202830
EC50 (binding) = 120 uM Inhibition of F1F0-ATPase synthesis activity in bovine submitochondrial particles ChEMBL. 17251020
EC50 (binding) = 240 uM Inhibition of F1F0-ATPase hydrolysis activity in bovine submitochondrial particles ChEMBL. 17251020
EC50 (functional) > 300 uM Induction of reactive oxygen species response in Ramos cells after 1 hr ChEMBL. 17251020
EC50 (functional) > 300 uM Induction of reactive oxygen species response in Jurkat cells after 1 hr ChEMBL. 17251020
EC50 (functional) > 300 uM Induction of cell death in Ramos cells after 24 hrs ChEMBL. 17251020
EC50 (functional) > 300 uM Induction of cell death in Jurkat cells after 24 hrs ChEMBL. 17251020
IC50 (binding) = -0.342 Binding affinity of compound towards Benzodiazepine receptor in a competition assay ChEMBL. 8978853
IC50 (binding) = -0.342 Binding affinity towards benzodiazepine/GABA A receptor. ChEMBL. 7861419
Log ED50 (functional) = 2.12 mM kg-1 Logarithm of effective dose of the compound evaluated using the foot-shock test in mice ChEMBL. 6876077
Log ED50 (functional) = 2.12 mM kg-1 Logarithm of effective dose of the compound evaluated using the foot-shock test in mice ChEMBL. 6876077
Log IC50 (binding) = 0.342 Binding affinity of compound towards Benzodiazepine receptor in a competition assay ChEMBL. 8978853
Log IC50 (binding) = 0.342 Binding affinity towards benzodiazepine/GABA A receptor. ChEMBL. 7861419
log(1/ED50) (functional) = 1.0407 Muscle relaxant activity in mouse ChEMBL. 926122
log(1/ED50) (functional) = 1.0407 Sedative activity in mouse ChEMBL. 926122
log(1/ED50) (functional) = 3.4386 Anticonvulsion activity in mouse assessed as protection against pentylenetetrazole-induced convulsion ChEMBL. 926122
log(1/MED) (functional) = 2.1198 Taming activity in mouse assessed as suppression of electrical current-induced aggressive behavior by foot-shock test ChEMBL. 926122

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from in vitro culture assay (ECO:0000182) Schistosoma japonicum 286366  
Annotator: stewac@u.washington.edu Comment: 2009/03/16 References: 14636021

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

5 literature references were collected for this gene.

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