Detailed information for compound 277912

Basic information

Technical information
  • TDR Targets ID: 277912
  • Name: [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-[(4- methylphenyl)methylamino]-1-oxopentan-2-yl]am ino]-3-oxopropyl]phenyl] dihydrogen phosphate
  • MW: 519.527 | Formula: C25H34N3O7P
  • H donors: 5 H acceptors: 6 LogP: 2.14 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)C
  • InChi: 1S/C25H34N3O7P/c1-16(2)13-22(24(30)26-15-20-7-5-17(3)6-8-20)28-25(31)23(27-18(4)29)14-19-9-11-21(12-10-19)35-36(32,33)34/h5-12,16,22-23H,13-15H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)(H2,32,33,34)/t22-,23-/m0/s1
  • InChiKey: JSTHSQGFIREYSL-GOTSBHOMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[(2S)-2-acetamido-3-[[(1S)-3-methyl-1-(p-tolylmethylcarbamoyl)butyl]amino]-3-oxo-propyl]phenyl] dihydrogen phosphate
  • [4-[(2S)-2-acetamido-3-[[(1S)-3-methyl-1-[oxo-(p-tolylmethylamino)methyl]butyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
  • [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-[(4-methylphenyl)methylamino]-1-oxo-pentan-2-yl]amino]-3-oxo-propyl]phenyl] dihydrogen phosphate
  • [4-[(2S)-2-acetamido-3-keto-3-[[(1S)-3-methyl-1-[(4-methylbenzyl)carbamoyl]butyl]amino]propyl]phenyl] dihydrogen phosphate
  • [4-[(2S)-2-acetamido-3-[[(1S)-3-methyl-1-[(4-methylphenyl)methylcarbamoyl]butyl]amino]-3-oxo-propyl]phenyl] dihydrogen phosphate
  • [4-[(2S)-2-acetamido-3-[[(1S)-3-methyl-1-[[(4-methylphenyl)methylamino]-oxomethyl]butyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.0501 0.0501
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0079 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0012 0.0012
Entamoeba histolytica ankyrin, putative 0.0069 0.0205 0.0235
Schistosoma mansoni lamin 0.0027 0.0046 0.0034
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1044 0.3853 0.3853
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0012 0.0012
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0205 0.0235
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0012 0.0012
Schistosoma mansoni carbonic anhydrase 0.1472 0.5453 0.5448
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0205 0.0211
Echinococcus multilocularis carbonic anhydrase II 0.2687 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1044 0.3853 0.3845
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0012 0.0012
Echinococcus granulosus lamin dm0 0.0027 0.0046 0.0034
Entamoeba histolytica carbonic anhydrase, putative 0.1472 0.5453 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0012 0.0012
Trypanosoma brucei carbonic anhydrase-like protein 0.2687 1 1
Echinococcus granulosus carbonic anhydrase 0.1044 0.3853 0.3845
Onchocerca volvulus 0.0027 0.0046 0.1858
Brugia malayi hypoxia-induced factor 1 0.0148 0.0501 0.0501
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1472 0.5453 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Plasmodium falciparum carbonic anhydrase 0.1044 0.3853 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0012 0.0012
Echinococcus granulosus carbonic anhydrase 0.1044 0.3853 0.3845
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1044 0.3853 0.3853
Loa Loa (eye worm) carbonic anhydrase 3 0.2687 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0012 0.0012
Onchocerca volvulus 0.0027 0.0046 0.1858
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0797 0.2929 0.2921
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0079 0.0067
Schistosoma mansoni single-minded 0.0048 0.0126 0.0114
Echinococcus granulosus intermediate filament protein 0.0027 0.0046 0.0034
Loa Loa (eye worm) hypothetical protein 0.1044 0.3853 0.3853
Echinococcus multilocularis carbonic anhydrase 0.1044 0.3853 0.3845
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0079 0.0079
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0012 0.0012
Echinococcus granulosus carbonic anhydrase 0.1044 0.3853 0.3845
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0012 0.0012
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2687 1 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0581 0.2122 0.3884
Brugia malayi intermediate filament protein 0.0027 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Leishmania major carbonic anhydrase family protein, putative 0.1472 0.5453 0.541
Schistosoma mansoni hypothetical protein 0.1044 0.3853 0.3845
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.2016 0.7489 1
Leishmania major carbonic anhydrase-like protein 0.2687 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0012 0.0012
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0205 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0012 0.0012
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0046 0.0046
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0012 0.0012
Echinococcus granulosus carbonic anhydrase II 0.2687 1 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0205 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2687 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2687 1 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0095 0.0022
Brugia malayi PAS domain containing protein 0.0048 0.0126 0.0126
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1044 0.3853 0.3853
Echinococcus granulosus lamin 0.0027 0.0046 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0012 0.0012
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.2207 0.8204 0.8204
Loa Loa (eye worm) hypothetical protein 0.0026 0.0044 0.0044
Schistosoma mansoni carbonic anhydrase-related 0.1044 0.3853 0.3845
Trichomonas vaginalis conserved hypothetical protein 0.2016 0.7489 1
Brugia malayi steroid hormone receptor 0.0017 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0012 0.0012
Echinococcus multilocularis lamin 0.0027 0.0046 0.0034
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0012 0.0012
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0079 0.0067
Echinococcus multilocularis carbonic anhydrase 0.1044 0.3853 0.3845
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Brugia malayi ecdysteroid receptor 0.0017 0.0012 0.0012
Echinococcus multilocularis lamin dm0 0.0027 0.0046 0.0034
Onchocerca volvulus 0.0066 0.0196 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0046 0.0046
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.089 0.3278 0.6099
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1044 0.3853 0.3853
Schistosoma mansoni intermediate filament proteins 0.0027 0.0046 0.0034
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0012 0.0012
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0046 0.0046
Echinococcus granulosus dynactin 5 p25 0.0069 0.0205 0.0194
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0079 0.0067
Echinococcus multilocularis carbonic anhydrase 0.1044 0.3853 0.3845
Schistosoma mansoni carbonic anhydrase 0.1044 0.3853 0.3845
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1044 0.3853 0.3853
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1434 0.5314 1
Toxoplasma gondii hypothetical protein 0.1044 0.3853 0.5
Echinococcus multilocularis musashi 0.0027 0.0046 0.0034
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0126 0.0114
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.1044 0.3853 0.3853
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2687 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0012 0.0012
Brugia malayi hypothetical protein 0.016 0.0547 0.0547
Schistosoma mansoni carbonic anhydrase-related 0.1044 0.3853 0.3845
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2687 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0079 0.0067
Mycobacterium ulcerans carbonic anhydrase 0.1472 0.5453 0.7253
Brugia malayi nuclear hormone receptor 0.0017 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.016 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Echinococcus granulosus single minded 2 0.0035 0.0079 0.0067
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.004 0.0095 0.003
Brugia malayi hypothetical protein 0.0035 0.0079 0.0079
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0012 0.0012
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1044 0.3853 0.3853
Mycobacterium ulcerans transferase 0.0066 0.0196 0.0157
Brugia malayi nuclear receptor NHR-88 0.0017 0.0012 0.0012
Mycobacterium ulcerans carbonic anhydrase 0.2016 0.7489 1
Onchocerca volvulus 0.0035 0.0079 0.3667
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Schistosoma mansoni lamin 0.0027 0.0046 0.0034
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2687 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 2.5 uM Binding affinity of the compound against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein ChEMBL. 10052978
Kd (binding) = 2.5 uM Binding affinity of the compound against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein ChEMBL. 10052978

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.