Detailed information for compound 1601558

Basic information

Technical information
  • TDR Targets ID: 1601558
  • Name: (3R)-7-chloro-3-(1H-indol-3-ylmethyl)-5-pheny l-1,3-dihydro-1,4-benzodiazepine-2-thione
  • MW: 415.938 | Formula: C24H18ClN3S
  • H donors: 1 H acceptors: 0 LogP: 5.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)C(=N[C@@H](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)/t22-/m1/s1
  • InChiKey: JCWBYEFGRWLWRC-JOCHJYFZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cholecystokinin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin receptor   444 aa 379 aa 24.8 %
Loa Loa (eye worm) hypothetical protein Cholecystokinin receptor   444 aa 380 aa 32.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin receptor   444 aa 362 aa 28.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin receptor   444 aa 364 aa 28.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin receptor   444 aa 395 aa 24.6 %
Onchocerca volvulus Cholecystokinin receptor   444 aa 385 aa 28.6 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin receptor   444 aa 362 aa 22.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin receptor   444 aa 396 aa 23.5 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin receptor   444 aa 396 aa 23.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin receptor   444 aa 374 aa 24.6 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin receptor   444 aa 380 aa 24.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin receptor   444 aa 383 aa 21.7 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin receptor   444 aa 399 aa 23.3 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin receptor   444 aa 403 aa 24.1 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin receptor   444 aa 400 aa 21.0 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin receptor   444 aa 366 aa 23.5 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin receptor   444 aa 363 aa 19.6 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin receptor   444 aa 363 aa 21.2 %
Schistosoma mansoni amine GPCR Cholecystokinin receptor   444 aa 412 aa 26.2 %
Echinococcus multilocularis serotonin receptor Cholecystokinin receptor   444 aa 468 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0818 0.3595 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2094 0.9925 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.051 0.2068 0.2043
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Echinococcus multilocularis prolyl endopeptidase 0.2109 1 1
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 dihydropyrimidine dehydrogenase NADP 0.0818 0.3595 0.3574
Echinococcus multilocularis tissue type plasminogen activator 0.0107 0.0072 0.004
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.2109 1 1
Leishmania major dihydroorotate dehydrogenase 0.2094 0.9925 0.9925
Schistosoma mansoni dihydroorotate dehydrogenase 0.2094 0.9925 0.9925
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2094 0.9925 0.9925
Plasmodium falciparum dihydroorotate dehydrogenase 0.2094 0.9925 1
Echinococcus granulosus tm gpcr rhodopsin 0.051 0.2068 0.2043
Echinococcus granulosus gamma secretase subunit aph 1 0.0249 0.0774 0.0744
Loa Loa (eye worm) hypothetical protein 0.2109 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0617
Echinococcus granulosus acylamino acid releasing enzyme 0.0221 0.0637 0.0607
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0221 0.0637 0.0607
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0221 0.0637 0.0617
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 0.9925
Brugia malayi Subtilase family protein 0.0265 0.0855 0.0788
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 0.9925
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0221 0.0637 0.0607
Loa Loa (eye worm) subtilase 0.0265 0.0855 0.0788
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0617
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2094 0.9925 1
Schistosoma mansoni hypothetical protein 0.0107 0.0072 0.0005
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2094 0.9925 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.0637 0.0568
Trypanosoma brucei prolyl oligopeptidase, putative 0.0839 0.3699 0.3686
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0072 0.0052
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Onchocerca volvulus 0.0395 0.1499 0.1437
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0221 0.0637 0.0637
Loa Loa (eye worm) prolyl oligopeptidase 0.0221 0.0637 0.0568
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2094 0.9925 0.9925
Plasmodium vivax hypothetical protein, conserved 0.0221 0.0637 0.0641
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0221 0.0637 0.0568
Trypanosoma cruzi hypothetical protein, conserved 0.0221 0.0637 0.0617
Loa Loa (eye worm) hypothetical protein 0.0395 0.1499 0.1437
Toxoplasma gondii kringle domain-containing protein 0.0107 0.0072 0.0072
Onchocerca volvulus Prolyl endopeptidase homolog 0.2109 1 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0249 0.0774 0.0744
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0221 0.0637 0.0573
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0395 0.1499 0.1441
Trypanosoma brucei prolyl endopeptidase 0.2109 1 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.1499 0.1437
Giardia lamblia Alanyl dipeptidyl peptidase 0.0221 0.0637 0.5
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0221 0.0637 0.0617
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0818 0.3595 0.3574
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2094 0.9925 0.9925
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0221 0.0637 0.0568
Brugia malayi gamma-secretase subunit aph-1 0.0249 0.0774 0.0707
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0395 0.1499 0.1441
Leishmania major oligopeptidase b 0.0839 0.3699 0.3654
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Trypanosoma cruzi oligopeptidase b 0.0839 0.3699 0.3686
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2094 0.9925 0.9925
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0221 0.0637 0.0607
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0818 0.3595 0.3574
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0221 0.0637 0.0573
Toxoplasma gondii hypothetical protein 0.0221 0.0637 0.0637
Plasmodium falciparum peptidase, putative 0.0221 0.0637 0.0641
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0818 0.3595 1
Trypanosoma cruzi oligopeptidase b 0.0839 0.3699 0.3686
Giardia lamblia Alanyl dipeptidyl peptidase 0.0221 0.0637 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0839 0.3699 0.3686
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2094 0.9925 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2109 1 1
Echinococcus granulosus prolyl endopeptidase 0.2109 1 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0265 0.0855 0.0793
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Trypanosoma brucei oligopeptidase b 0.0839 0.3699 0.3686
Echinococcus multilocularis acylamino acid releasing enzyme 0.0221 0.0637 0.0607
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.1888 0.8903 0.8358
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0818 0.3595 0.3582
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2109 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0818 0.3595 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2094 0.9925 1
Brugia malayi Trypsin family protein 0.0395 0.1499 0.1437
Brugia malayi Zinc finger, C2H2 type family protein 0.0818 0.3595 0.3548
Echinococcus granulosus tissue type plasminogen activator 0.0107 0.0072 0.004
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0221 0.0637 0.0637
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2094 0.9925 0.9925
Brugia malayi prolyl oligopeptidase family protein 0.0221 0.0637 0.0568
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0839 0.3699 0.3686
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0107 0.0072 0.0073
Onchocerca volvulus 0.0355 0.1302 0.1238
Trypanosoma cruzi prolyl endopeptidase 0.2109 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0221 0.0637 0.0617
Plasmodium falciparum cysteine repeat modular protein 1 0.0107 0.0072 0.0073
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0839 0.3699 0.3686
Loa Loa (eye worm) hypothetical protein 0.0221 0.0637 0.0568
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0221 0.0637 0.0573
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0249 0.0774 0.0707
Trypanosoma cruzi hypothetical protein, conserved 0.0221 0.0637 0.0617
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0818 0.3595 0.3574
Schistosoma mansoni gamma-secretase subunit aph-1 0.0249 0.0774 0.0712
Toxoplasma gondii prolyl endopeptidase 0.2109 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0221 0.0637 0.0607
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0839 0.3699 0.3654

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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