Detailed information for compound 956540

Basic information

Technical information
  • TDR Targets ID: 956540
  • Name: (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenyl propanoylamino)-3-oxo-1,4,5,10-tetrahydroazep ino[6,5-b]indol-2-yl]hexanamide; 2,2,2-triflu oroacetic acid
  • MW: 755.824 | Formula: C42H44F3N5O5
  • H donors: 5 H acceptors: 5 LogP: 3.77 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NCCCC[C@H](N1Cc2[nH]c3c(c2C[C@H](C1=O)NC(=O)CC(c1ccccc1)c1ccccc1)cccc3)C(=O)NCc1ccccc1
  • InChi: 1S/C40H43N5O3.C2HF3O2/c41-23-13-12-22-37(39(47)42-26-28-14-4-1-5-15-28)45-27-36-33(31-20-10-11-21-34(31)43-36)24-35(40(45)48)44-38(46)25-32(29-16-6-2-7-17-29)30-18-8-3-9-19-30;3-2(4,5)1(6)7/h1-11,14-21,32,35,37,43H,12-13,22-27,41H2,(H,42,47)(H,44,46);(H,6,7)/t35-,37+;/m1./s1
  • InChiKey: NXELZZLOHMGXQA-AEHHTFQMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(1-oxo-3,3-diphenylpropyl)amino]-1,4,5,10-tetrahydroazepino[6,5-b]indol-2-yl]hexanamide; 2,2,2-trifluoroacetic acid
  • (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-keto-1,4,5,10-tetrahydroazepino[6,5-b]indol-2-yl]hexanamide; 2,2,2-trifluoroacetic acid
  • (2S)-6-amino-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[6,5-b]indol-2-yl]-N-(phenylmethyl)hexanamide; 2,2,2-trifluoroethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens somatostatin receptor 5 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 1 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tumor protein p63 0.0337 0.0519 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.064 0.1012 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.001 0.0096
Loa Loa (eye worm) hypothetical protein 0.0049 0.0051 0.0509
Loa Loa (eye worm) hypothetical protein 0.0024 0.001 0.0096
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.001 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.001 0.5
Onchocerca volvulus 0.064 0.1012 1
Onchocerca volvulus 0.064 0.1012 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.001 0.001
Brugia malayi O-methyltransferase family protein 0.064 0.1012 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.001 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.001 0.001
Schistosoma mansoni o-methyltransferase 0.064 0.1012 1
Brugia malayi O-methyltransferase family protein 0.064 0.1012 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.001 0.001
Mycobacterium tuberculosis Probable methyltransferase 0.064 0.1012 0.113
Loa Loa (eye worm) O-methyltransferase 0.064 0.1012 1
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.064 0.1012 0.5
Mycobacterium ulcerans methyltransferase 0.064 0.1012 0.1012
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.064 0.1012 1
Schistosoma mansoni o-methyltransferase 0.064 0.1012 1
Brugia malayi O-methyltransferase 0.064 0.1012 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.001 0.0096
Schistosoma mansoni o-methyltransferase 0.064 0.1012 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.001 0.0011
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.001 0.001
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.001 0.001
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.001 0.001
Onchocerca volvulus 0.0049 0.0051 0.0417
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.001 0.0011
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.5527 0.8959 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.001 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.001 0.001
Brugia malayi O-methyltransferase family protein 0.064 0.1012 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.001 0.5
Echinococcus granulosus tumor protein p63 0.0337 0.0519 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.001 0.5
Schistosoma mansoni o-methyltransferase 0.064 0.1012 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells ChEMBL. 19067538
IC50 (binding) = 73 nM Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells ChEMBL. 19067538
IC50 (binding) = 89 nM Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells ChEMBL. 19067538
IC50 (binding) = 103 nM Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells ChEMBL. 19067538
IC50 (binding) = 694 nM Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells ChEMBL. 19067538

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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