Detailed information for compound 256735

Basic information

Technical information
  • TDR Targets ID: 256735
  • Name: 5-(2-fluorophenyl)-7-(hydroxyamino)-1-methyl- 3H-1,4-benzodiazepin-2-one
  • MW: 299.3 | Formula: C16H14FN3O2
  • H donors: 2 H acceptors: 2 LogP: 2.19 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F
  • InChi: 1S/C16H14FN3O2/c1-20-14-7-6-10(19-22)8-12(14)16(18-9-15(20)21)11-4-2-3-5-13(11)17/h2-8,19,22H,9H2,1H3
  • InChiKey: DJXHGKUTLGXQTG-UHFFFAOYSA-N  

Network

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Synonyms

  • 55894-87-6
  • 2H-1,4-Benzodiazepin-2-one, 5-(2-fluorophenyl)-1,3-dihydro-7-(hydroxyamino)-1-methyl-
  • 5-(2-Fluorophenyl)-1,3-dihydro-7-(hydroxyamino)-1-methyl-2H-1,4-benzodiazepin-2-one

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
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1117 0.3278 0.4268
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1758 0.7152 0.5
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 0.7152
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1758 0.7152 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1117 0.3278 0.4268
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1182 0.3672 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1758 0.7152 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.1758 0.7152 0.5
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.1758 0.7152 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.1758 0.7152 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.1758 0.7152 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 0.7152
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1758 0.7152 0.5
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 0.7152
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1758 0.7152 0.7152
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 0.7152
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.1758 0.7152 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1758 0.7152 0.7152
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.064 0.0394 0.055
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1758 0.7152 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2229 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1758 0.7152 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.1758 0.7152 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.1758 0.7152 0.5
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.2229 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1758 0.7152 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1182 0.3672 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1758 0.7152 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.1758 0.7152 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.1758 0.7152 0.5
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2229 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.1758 0.7152 0.7152

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -1.982 Binding affinity of compound towards Benzodiazepine receptor in a competition assay ChEMBL. 8978853
IC50 (binding) = -1.982 Binding affinity towards benzodiazepine/GABA A receptor. ChEMBL. 7861419
Log IC50 (binding) = 1.982 Binding affinity of compound towards Benzodiazepine receptor in a competition assay ChEMBL. 8978853
Log IC50 (binding) = 1.982 Binding affinity towards benzodiazepine/GABA A receptor. ChEMBL. 7861419

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

2 literature references were collected for this gene.

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