Detailed information for compound 571805

Basic information

Technical information
  • TDR Targets ID: 571805
  • Name: (3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3- dihydro-1,4-benzodiazepin-2-one
  • MW: 329.738 | Formula: C16H12ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 3.27 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1N=C(c2c(NC1=O)ccc(c2)[N+](=O)[O-])c1ccccc1Cl
  • InChi: 1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1
  • InChiKey: LMUVYJCAFWGNSY-VIFPVBQESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • meclonazepam
  • cefazaflur
  • 58662-84-3
  • (+)-(S)-5-(o-Chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-2H-1,4-benzodiazepin-2-one
  • 2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-3-methyl-7-nitro-, (S)-
  • Meclonazepam [INN]
  • Meclonazepam, (S)-isomer
  • Meclonazepamum [INN-Latin]
  • Ro 113128
  • Ro-113128

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
Loa Loa (eye worm) kinesin-like protein KLP2 0.00913761 0.0946681 0.0915014
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.00448248 0.024484 0.024484
Echinococcus multilocularis aurora kinase A 0.00679236 0.0593094 0.0593094
Brugia malayi Protein kinase domain containing protein 0.0583654 0.836861 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.00448248 0.024484 0.024484
Schistosoma mansoni protein kinase 0.00679236 0.0593094 0.0687856
Brugia malayi Kinesin motor domain containing protein 0.00913761 0.0946681 0.113123
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.00679236 0.0593094 0.211795
Brugia malayi serine/threonine kinase 12 0.00679236 0.0593094 0.0708712
Entamoeba histolytica protein kinase domain containing protein 0.00679236 0.0593094 0.211795
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Trichomonas vaginalis AGC family protein kinase 0.00679236 0.0593094 0.0660294
Entamoeba histolytica protein kinase , putative 0.00679236 0.0593094 0.211795
Entamoeba histolytica kinesin, putative 0.00913761 0.0946681 1
Entamoeba histolytica protein kinase, putative 0.00679236 0.0593094 0.211795
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0583654 0.836861 0.970573
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.00685146 0.0602004 0.0602004
Plasmodium falciparum kinesin-5 0.00913761 0.0946681 1
Entamoeba histolytica protein kinase, putative 0.00679236 0.0593094 0.211795
Brugia malayi Telomerase reverse transcriptase 0.0100723 0.10876 0.129961
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0583654 0.836861 0.836861
Schistosoma mansoni serine/threonine protein kinase 0.00679236 0.0593094 0.0687856
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Echinococcus multilocularis kinesin family 1 0.0691859 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.00679236 0.0593094 0.211795
Giardia lamblia Kinase, TTK 0.0583654 0.836861 1
Loa Loa (eye worm) TTK protein kinase 0.0583654 0.836861 1
Trypanosoma cruzi polo-like protein kinase, putative 0.00616217 0.0498083 0.718887
Trichomonas vaginalis AGC family protein kinase 0.00679236 0.0593094 0.0660294
Echinococcus granulosus adam 17 protease 0.007341 0.0675811 0.0675811
Schistosoma mansoni hypothetical protein 0.0600483 0.862235 1
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Brugia malayi serine/threonine-protein kinase 6 0.00679236 0.0593094 0.0708712
Echinococcus granulosus serine:threonine protein kinase PLK1 0.00616217 0.0498083 0.0498083
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.00616217 0.0498083 0.0365897
Giardia lamblia Aurora kinase 0.00679236 0.0593094 0.0416566
Loa Loa (eye worm) AUR protein kinase 0.00679236 0.0593094 0.0482197
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.00616217 0.0498083 0.718887
Trichomonas vaginalis AGC family protein kinase 0.00679236 0.0593094 0.0660294
Toxoplasma gondii aurora kinase 0.00679236 0.0593094 0.488717
Trichomonas vaginalis CAMK family protein kinase 0.0583654 0.836861 1
Giardia lamblia Kinase, PLK 0.00616217 0.0498083 0.0299464
Echinococcus granulosus serine:threonine protein kinase 12 B 0.00679236 0.0593094 0.0593094
Trypanosoma cruzi aurora B kinase, putative 0.00679236 0.0593094 1
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.00679236 0.0593094 0.211795
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.00616217 0.0498083 0.0498083
Trichomonas vaginalis AGC family protein kinase 0.00679236 0.0593094 0.0660294
Schistosoma mansoni kinase 0.00336597 0.00765066 0.00887306
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0583654 0.836861 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.00685146 0.0602004 0.0602004
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0146229 0.177368 0.192732
Schistosoma mansoni serine/threonine protein kinase 0.00616217 0.0498083 0.0577665
Loa Loa (eye worm) matrixin family protein 0.00455634 0.0255975 0.00695404
Plasmodium falciparum serine/threonine protein kinase, putative 0.00679236 0.0593094 0.488717
Trypanosoma cruzi polo-like protein kinase, putative 0.00616217 0.0498083 0.718887
Trypanosoma brucei polo-like protein kinase 0.00616217 0.0498083 0.718887
Trypanosoma brucei aurora B kinase 0.00679236 0.0593094 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.00654536 0.0555855 0.0644667
Brugia malayi serine/threonine-protein kinase plk-2 0.00616217 0.0498083 0.0595179
Loa Loa (eye worm) hypothetical protein 0.018804 0.240406 0.269895
Trichomonas vaginalis CAMK family protein kinase 0.0583654 0.836861 1
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Echinococcus granulosus aurora kinase A 0.00679236 0.0593094 0.0593094
Loa Loa (eye worm) AUR protein kinase 0.00679236 0.0593094 0.0482197
Plasmodium vivax kinesin-5 0.00913761 0.0946681 1
Leishmania major protein kinase, putative 0.00679236 0.0593094 1
Schistosoma mansoni kinesin eg-5 0.00913761 0.0946681 0.109794
Brugia malayi Matrixin family protein 0.00455634 0.0255975 0.0305876
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.00679236 0.0593094 0.0593094
Echinococcus multilocularis adam 17 protease 0.00654536 0.0555855 0.0555855
Loa Loa (eye worm) AUR protein kinase 0.00679236 0.0593094 0.0482197
Echinococcus granulosus kinesin family 1 0.0691859 1 1
Trichomonas vaginalis CAMK family protein kinase 0.00616217 0.0498083 0.054617
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0583654 0.836861 0.836861
Brugia malayi serine/threonine protein kinase 6 0.00679236 0.0593094 0.0708712
Giardia lamblia Kinesin-5 0.00913761 0.0946681 0.0852367
Toxoplasma gondii kinesin motor domain-containing protein 0.00913761 0.0946681 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.00679236 0.0593094 0.488717
Onchocerca volvulus Serine\/threonine kinase homolog 0.00616217 0.0498083 0.0365897

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -0.079 Binding affinity towards benzodiazepine/GABA A receptor. ChEMBL. 7861419
IC50 (functional) = 0.37 ug ml-1 Antihelmintic activity against Schistosoma mansoni ChEMBL. 18343662

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Schistosoma mansoni ChEMBL23 18343662

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.