Detailed information for compound 25219

Basic information

Technical information
  • TDR Targets ID: 25219
  • Name: 7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3 -dihydro-1,4-benzodiazepine-2-thione
  • MW: 415.938 | Formula: C24H18ClN3S
  • H donors: 1 H acceptors: 0 LogP: 5.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)C(=NC(C(=N2)S)Cc1c[nH]c2c1cccc2)c1ccccc1
  • InChi: 1S/C24H18ClN3S/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22,26H,12H2,(H,28,29)
  • InChiKey: JCWBYEFGRWLWRC-UHFFFAOYSA-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 granulosus dipeptidyl aminopeptidaseprotein 0.0221 0.0637 0.0607
Loa Loa (eye worm) hypothetical protein 0.2109 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0839 0.3699 0.3686
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.051 0.2068 0.2043
Brugia malayi gamma-secretase subunit aph-1 0.0249 0.0774 0.0707
Schistosoma mansoni gamma-secretase subunit aph-1 0.0249 0.0774 0.0712
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0617
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0568
Giardia lamblia Alanyl dipeptidyl peptidase 0.0221 0.0637 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0221 0.0637 0.0607
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.0637 0.0568
Plasmodium falciparum peptidase, putative 0.0221 0.0637 0.0641
Echinococcus multilocularis tissue type plasminogen activator 0.0107 0.0072 0.004
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0221 0.0637 0.0573
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0818 0.3595 0.3574
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0839 0.3699 0.3654
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0249 0.0774 0.0707
Trypanosoma cruzi prolyl endopeptidase 0.2109 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2109 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0818 0.3595 0.3574
Leishmania major oligopeptidase b 0.0839 0.3699 0.3654
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0221 0.0637 0.0573
Brugia malayi Zinc finger, C2H2 type family protein 0.0818 0.3595 0.3548
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Plasmodium vivax hypothetical protein, conserved 0.0221 0.0637 0.0641
Toxoplasma gondii hypothetical protein 0.0221 0.0637 0.0637
Trypanosoma cruzi oligopeptidase b 0.0839 0.3699 0.3686
Onchocerca volvulus Prolyl endopeptidase homolog 0.2109 1 1
Toxoplasma gondii kringle domain-containing protein 0.0107 0.0072 0.0072
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0617
Brugia malayi Trypsin family protein 0.0395 0.1499 0.1437
Plasmodium falciparum dihydroorotate dehydrogenase 0.2094 0.9925 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0818 0.3595 0.3582
Onchocerca volvulus 0.0355 0.1302 0.1238
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0839 0.3699 0.3686
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Schistosoma mansoni hypothetical protein 0.0107 0.0072 0.0005
Trypanosoma cruzi hypothetical protein, conserved 0.0221 0.0637 0.0617
Echinococcus granulosus tissue type plasminogen activator 0.0107 0.0072 0.004
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2094 0.9925 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0249 0.0774 0.0744
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0221 0.0637 0.0617
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0818 0.3595 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0221 0.0637 0.0607
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0221 0.0637 0.0568
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0221 0.0637 0.0573
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 0.9925
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0221 0.0637 0.0607
Trypanosoma brucei oligopeptidase b 0.0839 0.3699 0.3686
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0221 0.0637 0.0637
Leishmania major dihydroorotate dehydrogenase 0.2094 0.9925 0.9925
Loa Loa (eye worm) hypothetical protein 0.0395 0.1499 0.1437
Schistosoma mansoni dihydroorotate dehydrogenase 0.2094 0.9925 0.9925
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2094 0.9925 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0107 0.0072 0.0073
Toxoplasma gondii prolyl endopeptidase 0.2109 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0221 0.0637 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0839 0.3699 0.3686
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2094 0.9925 0.9925
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2094 0.9925 0.9925
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2109 1 1
Brugia malayi Subtilase family protein 0.0265 0.0855 0.0788
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0221 0.0637 0.0573
Loa Loa (eye worm) prolyl oligopeptidase 0.0221 0.0637 0.0568
Echinococcus granulosus tm gpcr rhodopsin 0.051 0.2068 0.2043
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Trypanosoma brucei prolyl endopeptidase 0.2109 1 1
Onchocerca volvulus 0.0395 0.1499 0.1437
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0395 0.1499 0.1441
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2094 0.9925 0.9925
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0107 0.0072 0.0073
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2094 0.9925 0.9925
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2094 0.9925 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0818 0.3595 0.3574
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0265 0.0855 0.0793
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0072 0.0052
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0221 0.0637 0.0617
Loa Loa (eye worm) prolyl oligopeptidase 0.0221 0.0637 0.0568
Loa Loa (eye worm) hypothetical protein 0.0395 0.1499 0.1437
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0221 0.0637 0.0607
Loa Loa (eye worm) hypothetical protein 0.0221 0.0637 0.0568
Echinococcus multilocularis acylamino acid releasing enzyme 0.0221 0.0637 0.0607
Echinococcus multilocularis prolyl endopeptidase 0.2109 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.2109 1 1
Echinococcus granulosus prolyl endopeptidase 0.2109 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2094 0.9925 0.9925
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0818 0.3595 0.3574
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2094 0.9925 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0839 0.3699 0.3686
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.1888 0.8903 0.8358
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0221 0.0637 0.0637
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 0.9925
Loa Loa (eye worm) subtilase 0.0265 0.0855 0.0788
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0395 0.1499 0.1441
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0221 0.0637 0.0617
Echinococcus multilocularis gamma secretase subunit aph 1 0.0249 0.0774 0.0744
Trypanosoma cruzi hypothetical protein, conserved 0.0221 0.0637 0.0617
Trypanosoma cruzi oligopeptidase b 0.0839 0.3699 0.3686
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0818 0.3595 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 uM Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin receptor ChEMBL. 2885419
IC50 (binding) > 100 uM Half-maximal inhibition of [125I]-CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor ChEMBL. 2885419
IC50 (functional) > 100 uM Half-maximal inhibition of binding of [125I]-gastrin to guinea pig gastric glands ChEMBL. 2885419

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.

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