Detailed information for compound 408457

Basic information

Technical information
  • TDR Targets ID: 408457
  • Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybut anoyl]amino]propanoyl]amino]-3-hydroxypropano yl]amino]-3-phenylpropanoyl]amino]-4-methylpe ntanoyl]amino]-4-methylpentanoyl]amino]-N-[(2 S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-( 1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(dia minomethylideneamino)-1-oxopentan-2-yl]amino] -2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4- methyl-1-oxopentan-2-yl]hexanamide
  • MW: 1361.63 | Formula: C65H104N18O14
  • H donors: 19 H acceptors: 14 LogP: -0.39 Rotable bonds: 54
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)C)CO)Cc1ccccc1)CC(C)C)CC(C)C
  • InChi: 1S/C65H104N18O14/c1-34(2)26-47(59(92)74-37(7)55(88)73-32-52(86)76-44(23-17-25-71-65(69)70)57(90)78-46(54(68)87)30-41-31-72-43-21-14-13-20-42(41)43)79-58(91)45(22-15-16-24-66)77-60(93)48(27-35(3)4)80-61(94)49(28-36(5)6)81-62(95)50(29-40-18-11-10-12-19-40)82-63(96)51(33-84)83-56(89)38(8)75-64(97)53(67)39(9)85/h10-14,18-21,31,34-39,44-51,53,72,84-85H,15-17,22-30,32-33,66-67H2,1-9H3,(H2,68,87)(H,73,88)(H,74,92)(H,75,97)(H,76,86)(H,77,93)(H,78,90)(H,79,91)(H,80,94)(H,81,95)(H,82,96)(H,83,89)(H4,69,70,71)/t37-,38-,39+,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1
  • InChiKey: FESCLBTUZYCTNE-GCLOHGRDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]hexanamide
  • (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-N-[(1S)-1-[[[(1S)-2-[[2-[[(1S)-1-[[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxoethyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-2-oxoethyl]amino]-1-methyl-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]hexanamide
  • (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]hexanamide
  • (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]hexanamide
  • (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]hexanamide
  • AIDS-411164
  • AIDS411164
  • NH2-Thr-Ala-Ser-Phe-Leu-Leu-Lys-Leu-Ala-Gly-Arg-Trp-NH2
  • NL6-1

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Leishmania major cathepsin L-like protease 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0546 1 1
Brugia malayi Cathepsin L-like precursor 0.0546 1 1
Leishmania major cathepsin L-like protease 0.0546 1 1
Brugia malayi Cathepsin L-like precursor 0.0363 0.5377 0.4964
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0249 0.2484 0.2484
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0546 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0289 0.3511 0.3511
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Onchocerca volvulus Cathepsin L homolog 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0546 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0819 0.0819
Loa Loa (eye worm) cysteine protease 0.0546 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0289 0.3511 0.2932
Brugia malayi Cathepsin L-like precursor 0.0363 0.5377 0.4964
Loa Loa (eye worm) fibroinase 0.0546 1 1
Leishmania major cathepsin L-like protease 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0363 0.5377 0.5377
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Toxoplasma gondii cathepsin CPL 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Leishmania major cathepsin L-like protease 0.0546 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0289 0.3511 0.3511
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Echinococcus granulosus cathepsin l1 0.0363 0.5377 0.3849
Plasmodium vivax vivapain-2 0.0546 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0289 0.3511 0.3511
Echinococcus multilocularis cysteine protease 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0249 0.2484 0.2484
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0363 0.5377 0.5377
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Onchocerca volvulus Cathepsin L homolog 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0289 0.3511 0.3511
Loa Loa (eye worm) hypothetical protein 0.0249 0.2484 0.2484
Echinococcus multilocularis cathepsin L 0.0289 0.3511 0.1367
Loa Loa (eye worm) hypothetical protein 0.0183 0.0819 0.0819
Plasmodium vivax vivapain-2 0.0546 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0546 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0289 0.3511 0.3511
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0546 1 1
Giardia lamblia Cathepsin B precursor 0.0151 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0546 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0363 0.5377 0.4964
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Brugia malayi Cathepsin L-like precursor 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0249 0.2484 0.2484
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0546 1 1
Echinococcus multilocularis cysteine protease 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Echinococcus granulosus cysteine protease 0.0289 0.3511 0.1367
Leishmania major cysteine peptidase A (CPA) 0.0546 1 1
Echinococcus granulosus cathepsin L cysteine protease 0.0289 0.3511 0.1367
Schistosoma mansoni cathepsin F (C01 family) 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0819 0.0819
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Loa Loa (eye worm) ctsf protein 0.0546 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0546 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0363 0.5377 0.2875
Leishmania major cathepsin L-like protease 0.0546 1 1
Echinococcus granulosus cathepsin l1 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0289 0.3511 0.3511
Onchocerca volvulus 0.0546 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0289 0.3511 0.3511
Leishmania major cathepsin L-like protease 0.0546 1 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.5377 0.5377
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Plasmodium vivax vivapain-3 0.0289 0.3511 0.2932
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0289 0.3511 0.3511
Echinococcus granulosus cathepsin l cysteine peptidase 0.0546 1 1
Brugia malayi Cathepsin L-like precursor 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Schistosoma mansoni cathepsin s 0.0183 0.0819 0.0819
Loa Loa (eye worm) hypothetical protein 0.0363 0.5377 0.5377
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0546 1 1
Brugia malayi Cathepsin L-like precursor 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0183 0.0819 0.0819
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0289 0.3511 0.3511
Trypanosoma cruzi cysteine protease, putative 0.0289 0.3511 0.3511
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Loa Loa (eye worm) hypothetical protein 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0289 0.3511 0.2932
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0289 0.3511 0.3511
Giardia lamblia Cathepsin B precursor 0.0151 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0546 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0249 0.2484 0.2484
Plasmodium falciparum cysteine proteinase falcipain 3 0.0546 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0546 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0249 0.2484 0.1813
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Onchocerca volvulus 0.0546 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0363 0.5377 0.5377
Onchocerca volvulus Cathepsin F homolog 0.0546 1 1
Plasmodium vivax vivapain-1 0.0289 0.3511 0.2932
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0183 0.0819 0.0819
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0249 0.2484 0.2484
Schistosoma mansoni cathepsin F (C01 family) 0.0546 1 1
Echinococcus granulosus cathepsin L 0.0289 0.3511 0.1367
Loa Loa (eye worm) hypothetical protein 0.0363 0.5377 0.5377
Schistosoma mansoni cathepsin F (C01 family) 0.0363 0.5377 0.5377
Giardia lamblia Cathepsin B precursor 0.0151 0 0.5
Brugia malayi cathepsin L-like precursor 0.0363 0.5377 0.4964
Trypanosoma cruzi cruzipain precursor, putative 0.0183 0.0819 0.0819
Entamoeba histolytica cysteine protease, putative 0.0546 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0546 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0546 1 1
Plasmodium vivax unspecified product 0.0289 0.3511 0.2932
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Leishmania major cathepsin L-like protease 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0546 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0289 0.3511 0.3511
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0546 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0546 1 1
Leishmania major cathepsin L-like protease 0.0546 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 uM Inhibition of wild type HIV1 integrase strand transfer activity ChEMBL. 16854053
IC50 (binding) = 11 uM Inhibition of wild type HIV1 integrase strand transfer activity ChEMBL. 16854053
IC50 (binding) = 186 uM Inhibition of wild type HIV1 integrase 3' processing activity ChEMBL. 16854053
IC50 (binding) = 186 uM Inhibition of wild type HIV1 integrase 3' processing activity ChEMBL. 16854053

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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