Detailed information for compound 251476

Basic information

Technical information
  • TDR Targets ID: 251476
  • Name: (2R,3S)-3-[(7-bromo-2-methyl-4-oxo-1H-quinazo lin-6-yl)methoxy]-N-[(2S)-3,3-dimethyl-1-(met hylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-me thylpropyl)butanediamide
  • MW: 582.487 | Formula: C25H36BrN5O6
  • H donors: 5 H acceptors: 7 LogP: 3.23 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)OCc1cc2c(O)nc(nc2cc1Br)C
  • InChi: 1S/C25H36BrN5O6/c1-12(2)8-16(22(33)30-20(24(35)27-7)25(4,5)6)19(23(34)31-36)37-11-14-9-15-18(10-17(14)26)28-13(3)29-21(15)32/h9-10,12,16,19-20,36H,8,11H2,1-7H3,(H,27,35)(H,30,33)(H,31,34)(H,28,29,32)/t16-,19+,20-/m1/s1
  • InChiKey: VMGWEPZCVOOZNU-LSTHTHJFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[(1S)-1-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methoxy]-2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-pentanamide
  • (2R)-2-[(1S)-1-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methoxy]-2-(hydroxyamino)-2-oxoethyl]-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methylpentanamide
  • (2R,3S)-3-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
  • (2R)-2-[(1S)-1-[(7-bromo-4-keto-2-methyl-1H-quinazolin-6-yl)methoxy]-2-(hydroxyamino)-2-keto-ethyl]-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-valeramide
  • (2R,3S)-3-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methoxy]-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
  • (2R,3S)-3-[(7-bromo-2-methyl-4-oxo-1H-quinazolin-6-yl)methoxy]-N-[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0124 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0124 0.0271 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0124 0.0271 0.0109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus granulosus adam 17 protease 0.0245 0.0988 0.0839
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0124 0.0271 0.0109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0468 0.2305 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Leishmania major hypothetical protein, conserved 0.0644 0.334 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0124 0.0271 0.1175
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0124 0.0271 0.0109
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0124 0.0271 0.1552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1773 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.0367 0.0207
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.0857 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.062 0.32 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.0367 0.0207
Toxoplasma gondii target of rapamycin (TOR), putative 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus multilocularis adam 17 protease 0.0223 0.0857 0.0705
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0124 0.0271 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0124 0.0271 1
Giardia lamblia GTOR 0.0124 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0124 0.0271 0.0109
Loa Loa (eye worm) phosphatidylinositol 3 0.0124 0.0271 0.1175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0124 0.0271 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0124 0.0271 0.1552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.33 nM Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood. ChEMBL. 10579851
IC50 (binding) = 0.33 nM Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood. ChEMBL. 10579851
IC50 (functional) = 4.3 uM Inhibition of TNF(tumor necrosis factor) in human blood ChEMBL. 10579851
IC50 (functional) = 4.3 uM Inhibition of TNF(tumor necrosis factor) in human blood ChEMBL. 10579851

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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