Detailed information for compound 444812

Basic information

Technical information
  • TDR Targets ID: 444812
  • Name: (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2 ,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5- (diaminomethylideneamino)-N-[2-(1H-indol-3-yl )ethyl]pentanamide
  • MW: 603.543 | Formula: C28H36Cl2N8O3
  • H donors: 5 H acceptors: 3 LogP: 2.16 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N(CC(=O)N(CC(=O)N)CCc1ccc(cc1Cl)Cl)CCc1c[nH]c2c1cccc2)N
  • InChi: 1S/C28H36Cl2N8O3/c29-20-8-7-18(22(30)14-20)9-12-37(16-25(32)39)26(40)17-38(27(41)23(31)5-3-11-35-28(33)34)13-10-19-15-36-24-6-2-1-4-21(19)24/h1-2,4,6-8,14-15,23,36H,3,5,9-13,16-17,31H2,(H2,32,39)(H4,33,34,35)/t23-/m0/s1
  • InChiKey: HIBSFZGVQCRXBV-QHCPKHFHSA-N  

Network

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Synonyms

  • (2S)-2-amino-N-[2-[(2-amino-2-oxo-ethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxo-ethyl]-5-guanidino-N-[2-(1H-indol-3-yl)ethyl]pentanamide
  • (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-guanidino-N-[2-(1H-indol-3-yl)ethyl]pentanamide
  • (2S)-2-azanyl-N-[2-[(2-azanyl-2-oxo-ethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxo-ethyl]-5-[bis(azanyl)methylideneamino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
  • (2S)-2-amino-N-[2-[(2-amino-2-keto-ethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-keto-ethyl]-5-guanidino-N-[2-(1H-indol-3-yl)ethyl]valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2a Starlite/ChEMBL References
Rattus norvegicus Vanilloid 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
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2a   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 979 aa 23.7 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 933 aa 39.1 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2a   938 aa 822 aa 23.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0202 0.1449 1
Echinococcus granulosus carbonic anhydrase II 0.0202 0.1449 0.1387
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0202 0.1449 1
Schistosoma mansoni hypothetical protein 0.1094 0.8677 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0 0.5
Giardia lamblia Kinesin-5 0.0163 0.1137 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0202 0.1449 0.5
Entamoeba histolytica kinesin, putative 0.0163 0.1137 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0202 0.1449 1
Plasmodium vivax kinesin-5 0.0163 0.1137 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0202 0.1449 0.5
Echinococcus multilocularis carbonic anhydrase 0.0109 0.07 0.0632
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0202 0.1449 0.094
Brugia malayi Kinesin motor domain containing protein 0.0163 0.1137 0.5835
Echinococcus granulosus carbonic anhydrase 0.0109 0.07 0.0632
Loa Loa (eye worm) kinesin-like protein KLP2 0.0163 0.1137 0.5835
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0202 0.1449 0.094
Echinococcus multilocularis carbonic anhydrase 0.0109 0.07 0.0632
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0 0.5
Echinococcus multilocularis kinesin family 1 0.1258 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0163 0.1137 1
Plasmodium falciparum kinesin-5 0.0163 0.1137 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0202 0.1449 0.5
Echinococcus granulosus carbonic anhydrase 0.0109 0.07 0.0632
Echinococcus multilocularis carbonic anhydrase II 0.0202 0.1449 0.1387
Echinococcus granulosus carbonic anhydrase 0.0109 0.07 0.0632
Echinococcus multilocularis carbonic anhydrase 0.0109 0.07 0.0632
Loa Loa (eye worm) carbonic anhydrase 3 0.0202 0.1449 1
Chlamydia trachomatis glutamine binding protein 0.0023 0 0.5
Schistosoma mansoni kinesin eg-5 0.0163 0.1137 0.0548
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0202 0.1449 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 uM Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 0.52 uM Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 17 uM Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 17 uM Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes ChEMBL. 17985859

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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