Detailed information for compound 403573

Basic information

Technical information
  • TDR Targets ID: 403573
  • Name: (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-ami no-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyr rolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropa n-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[ (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[3-( trifluoromethyl)phenyl]acetyl]amino]propanoyl ]amino]-3-(1H-indol-3-yl)propanoyl]amino]prop anoyl]amino]-3-methylbutanamide
  • MW: 1135.24 | Formula: C57H69F3N14O8
  • H donors: 11 H acceptors: 10 LogP: 3.95 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1CN[C@H](C(=O)N)Cc1ccccc1)Cc1nc[nH]c1)C)C(C)C)C)Cc1c[nH]c2c1cccc2)Cc1nc[nH]c1)Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-40-28-63-31-67-40)56(82)74-19-11-16-41(74)29-65-44(50(61)76)21-35-12-6-5-7-13-35)73-52(78)34(4)68-53(79)45(23-37-26-64-43-18-9-8-17-42(37)43)71-54(80)46(24-39-27-62-30-66-39)70-48(75)22-36-14-10-15-38(20-36)57(58,59)60/h5-10,12-15,17-18,20,26-28,30-34,41,44-47,49,64-65H,11,16,19,21-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,41-,44+,45+,46+,47+,49+/m1/s1
  • InChiKey: DRRZQHLAFHVUNJ-XUSCDXEWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]methyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanamide
  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-1-benzyl-2-oxoethyl]amino]methyl]-1-pyrrolidinyl]-1-(1H-imidazol-5-ylmethyl)-2-oxoethyl]amino]-1-methyl-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[1-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methylbutanamide
  • (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanamide
  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]methyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butyramide
  • (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]amino]methyl]pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanamide
  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]amino]methyl]-1-pyrrolidinyl]-1-(3H-imidazol-4-ylmethyl)-2-oxoethyl]amino]-1-methyl-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-1-oxo-2-[[1-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methylbutanamide
  • (2S)-N-[(1R)-2-[[(1S)-2-[(2R)-2-[[[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]amino]methyl]pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butyramide
  • (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-imidazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus gastrin releasing peptide 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor gastrin releasing peptide receptor 384 aa 385 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0327 0 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0327 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0666 0.3498 0.3498
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1295 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1295 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1295 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0327 0 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0666 0.3498 0.3498
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1295 1 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0666 0.3498 0.3498
Echinococcus multilocularis mitogen activated protein kinase 14 0.0666 0.3498 0.3498
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0327 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0666 0.3498 0.3498
Loa Loa (eye worm) polyprenyl synthetase 0.1295 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0327 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0327 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1295 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1295 1 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1295 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0666 0.3498 0.3498
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0666 0.3498 0.3498
Treponema pallidum octaprenyl-diphosphate synthase 0.0327 0 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0327 0 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1295 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1295 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1295 1 1
Brugia malayi P38 map kinase family protein 2 0.0666 0.3498 0.3498
Leishmania major farnesyl pyrophosphate synthase 0.1295 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1295 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1295 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1295 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1295 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0666 0.3498 0.3498
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1295 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0666 0.3498 0.3498
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1295 1 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0666 0.3498 0.3498
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0666 0.3498 0.3498

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.00000026 Inhibition of 6 nM bombesin induced [3H]-thymidine incorporation measured in swiss 3T3 cells using a mitogenicity assay ChEMBL. 8120863
Activity (functional) = 0.00000026 Inhibition of 6 nM bombesin induced [3H]-thymidine incorporation measured in swiss 3T3 cells using a mitogenicity assay ChEMBL. 8120863
IC50 (functional) M The ability of the peptide to inhibit the binding of 50 pM [125I]-Gastrin releasing peptide to intact S-3T3 cells; nt=Not tested ChEMBL. 8120863
IC50 (functional) 0 M The ability of the peptide to inhibit the binding of 50 pM [125I]-Gastrin releasing peptide to intact S-3T3 cells; nt=Not tested ChEMBL. 8120863
IC50 (functional) = 0.0000000084 M Ability of peptide to inhibit binding of 10 pM [125I]-gastrin releasing peptide to S-3T3 cell membrane. ChEMBL. 8120863
IC50 (functional) = 0.0000000084 M Ability of peptide to inhibit binding of 10 pM [125I]-gastrin releasing peptide to S-3T3 cell membrane. ChEMBL. 8120863

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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