Detailed information for compound 76670

Basic information

Technical information
  • TDR Targets ID: 76670
  • Name: 5-N-[(2S)-1-[3,5-bis(2H-tetrazol-5-yl)anilino ]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-6-N-(c ycloheptylmethyl)-1H-benzimidazole-5,6-dicarb oxamide
  • MW: 691.717 | Formula: C34H34FN13O3
  • H donors: 6 H acceptors: 10 LogP: 4.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C([C@H](Cc1ccccc1F)NC(=O)c1cc2[nH]cnc2cc1C(=O)NCC1CCCCCC1)Nc1cc(cc(c1)c1n[nH]nn1)c1n[nH]nn1
  • InChi: 1S/C34H34FN13O3/c35-26-10-6-5-9-20(26)14-29(34(51)39-23-12-21(30-41-45-46-42-30)11-22(13-23)31-43-47-48-44-31)40-33(50)25-16-28-27(37-18-38-28)15-24(25)32(49)36-17-19-7-3-1-2-4-8-19/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,49)(H,37,38)(H,39,51)(H,40,50)(H,41,42,45,46)(H,43,44,47,48)/t29-/m0/s1
  • InChiKey: UDIRBOXNWCGBGA-LJAQVGFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N5-[(1S)-2-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-[(2-fluorophenyl)methyl]-2-oxo-ethyl]-N6-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N5-[(1S)-2-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-[(2-fluorophenyl)methyl]-2-oxoethyl]-N6-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N5-[(2S)-1-[[3,5-bis(2H-1,2,3,4-tetrazol-5-yl)phenyl]amino]-3-(2-fluorophenyl)-1-oxo-propan-2-yl]-N6-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(1S)-2-[3,5-bis(2H-tetrazol-5-yl)anilino]-1-(2-fluorobenzyl)-2-keto-ethyl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(2S)-1-[[3,5-bis(2H-tetrazol-5-yl)phenyl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(1S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]amino]-1-[(2-fluorophenyl)methyl]-2-oxo-ethyl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(1S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]amino]-1-[(2-fluorophenyl)methyl]-2-oxoethyl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(1S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]amino]-1-(2-fluorobenzyl)-2-keto-ethyl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide
  • N-[(2S)-1-[[3,5-bis(2H-1,2,3,4-tetrazol-5-yl)phenyl]amino]-3-(2-fluorophenyl)-1-oxo-propan-2-yl]-N'-(cycloheptylmethyl)-1H-benzimidazole-5,6-dicarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus cholecystokinin B receptor Starlite/ChEMBL References
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis jun protein 0.0099 0.2796 0.2796
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0 0.5
Brugia malayi bZIP transcription factor family protein 0.0099 0.2796 0.2796
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.2701 0.2701
Brugia malayi hypothetical protein 0.0035 0.0547 0.0547
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Onchocerca volvulus 0.0078 0.2053 0.5
Brugia malayi sulfakinin receptor protein 0.0261 0.8451 0.8451
Schistosoma mansoni hypothetical protein 0.0081 0.2148 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0099 0.2796 0.2796
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Schistosoma mansoni jun-related protein 0.0081 0.2148 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0547 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0547 0.2548
Loa Loa (eye worm) zinc finger protein 0.0306 1 1
Brugia malayi hypothetical protein 0.0261 0.8451 0.8451
Brugia malayi hypothetical protein 0.0078 0.2053 0.2053
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0099 0.2796 0.2796
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0547 0.2548
Entamoeba histolytica hypothetical protein 0.0035 0.0547 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0547 0.0547
Echinococcus multilocularis zinc finger transcription factor gli2 0.0306 1 1
Echinococcus granulosus jun protein 0.0099 0.2796 0.2796
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0547 0.0547
Entamoeba histolytica hypothetical protein 0.0035 0.0547 0.5
Echinococcus granulosus zinc finger transcription factor gli2 0.0306 1 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.8451 0.8451
Entamoeba histolytica hypothetical protein 0.0035 0.0547 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.41 In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]-BH-CCK-8S as radioligand in mouse cortical membranes ChEMBL. 8627604
Ki (binding) = -6.04 In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]-BH-CCK-8S as radioligand in guinea pig pancreatic cells ChEMBL. 8627604
Log Ki (binding) = 6.04 In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]-BH-CCK-8S as radioligand in guinea pig pancreatic cells ChEMBL. 8627604
Log Ki (binding) = 8.41 In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]-BH-CCK-8S as radioligand in mouse cortical membranes ChEMBL. 8627604

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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