Detailed information for compound 108695

Basic information

Technical information
  • TDR Targets ID: 108695
  • Name: tert-butyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomet hylideneamino)-1-(4-nitroanilino)-1-oxopentan -2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenyl methoxypropan-2-yl]carbamate
  • MW: 628.677 | Formula: C29H40N8O8
  • H donors: 6 H acceptors: 6 LogP: 0.94 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCN=C(N)N)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)COCc1ccccc1
  • InChi: 1S/C29H40N8O8/c1-29(2,3)45-28(41)36-23(18-44-17-19-8-5-4-6-9-19)25(39)33-16-24(38)35-22(10-7-15-32-27(30)31)26(40)34-20-11-13-21(14-12-20)37(42)43/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)(H4,30,31,32)/t22-,23-/m0/s1
  • InChiKey: VVLVMZUTZYDQNL-GOTSBHOMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(1S)-1-(benzyloxymethyl)-2-[[2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
  • N-[(1S)-1-(benzyloxymethyl)-2-[[2-[[(1S)-4-guanidino-1-[(4-nitroanilino)-oxomethyl]butyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-phenylmethoxy-propan-2-yl]carbamate
  • N-[(1S)-1-(benzoxymethyl)-2-[[2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-nitrophenyl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(phenylmethoxy)propan-2-yl]carbamate
  • tert-butyl N-[(1S)-2-[[2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(phenylmethoxymethyl)ethyl]carbamate
  • N-[(1S)-2-[[2-[[(1S)-4-guanidino-1-[[(4-nitrophenyl)amino]-oxomethyl]butyl]amino]-2-oxoethyl]amino]-2-oxo-1-(phenylmethoxymethyl)ethyl]carbamic acid tert-butyl ester
  • N-[(1S)-1-(benzyloxymethyl)-2-[[2-[[(1S)-4-guanidino-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-(phenylmethoxy)propan-2-yl]carbamate
  • AIDS-123110
  • AIDS123110
  • N-tert-BOC-0-benzyl-Ser-Gly-Arg p-nitroanilide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromobox protein, putative 0.005 0.0423 0.015
Echinococcus granulosus excitatory amino acid transporter 2 0.0273 0.6979 0.7141
Trichomonas vaginalis chromobox protein, putative 0.0083 0.1386 0.1548
Echinococcus granulosus Excitatory amino acid transporter 0.0273 0.6979 0.7141
Echinococcus multilocularis Excitatory amino acid transporter 0.0273 0.6979 0.7141
Trichomonas vaginalis chromobox protein, putative 0.0083 0.1386 0.1548
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0273 0.6979 0.5
Echinococcus granulosus neutral amino acid transporter 0.0273 0.6979 0.7141
Echinococcus granulosus neutral amino acid transporter A 0.0273 0.6979 0.7141
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167 0.3879 0.3969
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.0423 0.0553
Schistosoma mansoni chromobox protein 0.0083 0.1386 0.1985
Echinococcus granulosus voltage dependent calcium channel subunit 0.0368 0.9773 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0161 0.3678 0.527
Echinococcus multilocularis excitatory amino acid transporter 2 0.0273 0.6979 0.7141
Echinococcus multilocularis chromobox protein 1 0.0083 0.1386 0.1418
Echinococcus granulosus chromobox protein 1 0.0083 0.1386 0.1418
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0049 0.0397 0.0569
Loa Loa (eye worm) heterochromatin protein 1 0.0083 0.1386 0.1386
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0121 0.2515 0.2573
Echinococcus granulosus chromobox protein 1 0.0083 0.1386 0.1418
Echinococcus multilocularis neutral amino acid transporter A 0.0273 0.6979 0.7141
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167 0.3879 0.3969
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0273 0.6979 0.7141
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.032 0.0409
Echinococcus multilocularis chromobox protein 1 0.0083 0.1386 0.1418
Echinococcus multilocularis excitatory amino acid transporter 3 0.0273 0.6979 0.7141
Chlamydia trachomatis glutamate symporter 0.0273 0.6979 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0273 0.6979 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0273 0.6979 0.9687
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0273 0.6979 0.7141
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0368 0.9773 1
Plasmodium vivax SET domain protein, putative 0.0035 0 0.5
Brugia malayi Cache domain containing protein 0.0074 0.1138 0.1631
Schistosoma mansoni serine-rich repeat protein 0.0086 0.1501 0.2151
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0121 0.2515 0.3604
Onchocerca volvulus 0.0049 0.0397 0.0516
Brugia malayi Excitatory amino acid transporter 0.0273 0.6979 1
Trichomonas vaginalis chromobox protein, putative 0.005 0.0423 0.015
Treponema pallidum glutamate transporter 0.0121 0.2515 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.0273 0.6979 0.6979
Brugia malayi chromobox protein homolog 3 0.0046 0.032 0.0459
Schistosoma mansoni chromobox protein 0.0083 0.1386 0.1985
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0273 0.6979 0.7141
Echinococcus granulosus excitatory amino acid transporter 3 0.0273 0.6979 0.7141
Onchocerca volvulus 0.0281 0.7204 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.032 0.032
Trichomonas vaginalis set domain proteins, putative 0.0281 0.7204 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0273 0.6979 0.7141
Brugia malayi Heterochromatin protein 1 0.0083 0.1386 0.1985
Treponema pallidum glutamate/aspartate transporter 0.0121 0.2515 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0273 0.6979 0.7141
Loa Loa (eye worm) hypothetical protein 0.0036 0.0027 0.0027
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0121 0.2515 0.3604
Schistosoma mansoni hypothetical protein 0.0086 0.1501 0.2151
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0121 0.2515 0.2573
Brugia malayi hypothetical protein 0.0144 0.3197 0.4581
Echinococcus granulosus sodium:dicarboxylate symporter 0.0273 0.6979 0.7141
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0081 0.1339 0.1919
Echinococcus granulosus Excitatory amino acid transporter 0.0273 0.6979 0.7141
Echinococcus multilocularis excitatory amino acid transporter 2 0.0273 0.6979 0.7141
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0247 0.6203 0.6203
Echinococcus granulosus neutral amino acid transporter A 0.0273 0.6979 0.7141
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0273 0.6979 0.5
Brugia malayi Pre-SET motif family protein 0.0247 0.6203 0.8888
Echinococcus multilocularis neutral amino acid transporter A 0.0273 0.6979 0.7141
Loa Loa (eye worm) hypothetical protein 0.0074 0.1138 0.1138

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) > 50 % Inhibition against HIV-1 integrase at 1 mM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibition against HIV-1 integrase at 200 microM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibition against HIV-1 integrase at 25 uM ChEMBL. 10841789
Inhibition (binding) > 50 % Inhibition against HIV-1 integrase at 1 mM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibition against HIV-1 integrase at 200 microM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibition against HIV-1 integrase at 25 uM ChEMBL. 10841789

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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