Detailed information for compound 1743944

Basic information

Technical information
  • TDR Targets ID: 1743944
  • Name: phenylmethyl (2S)-1-[(2S)-2-[[(2S,3S)-3-ethox ycarbonylaziridine-2-carbonyl]amino]-4-methyl pentanoyl]pyrrolidine-2-carboxylate
  • MW: 459.535 | Formula: C24H33N3O6
  • H donors: 2 H acceptors: 4 LogP: 2.46 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)CC(C)C
  • InChi: 1S/C24H33N3O6/c1-4-32-24(31)20-19(26-20)21(28)25-17(13-15(2)3)22(29)27-12-8-11-18(27)23(30)33-14-16-9-6-5-7-10-16/h5-7,9-10,15,17-20,26H,4,8,11-14H2,1-3H3,(H,25,28)/t17-,18-,19-,20-/m0/s1
  • InChiKey: NPUUDVQFAQJYMJ-MUGJNUQGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenylmethyl (2S)-1-[(2S)-2-[[(2S,3S)-3-ethoxycarbonylaziridine-2-carbonyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylate
  • (2S)-1-[(2S)-2-[[[(2S,3S)-3-ethoxycarbonyl-2-aziridinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinecarboxylic acid phenylmethyl ester
  • (2S)-1-[(2S)-2-[[(2S,3S)-3-carbethoxyethylenimine-2-carbonyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylic acid benzyl ester
  • phenylmethyl (2S)-1-[(2S)-2-[[(2S,3S)-3-ethoxycarbonylaziridin-2-yl]carbonylamino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylate

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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0391 0.0145 0.9555
Schistosoma mansoni cell adhesion molecule 0.0249 0.0078 0.0078
Trichomonas vaginalis AGC family protein kinase 0.0258 0.0082 0.4605
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0135 0.0024 0.0426
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0277 0.0091 0.5294
Echinococcus granulosus neuroglian 0.0241 0.0074 0.0015
Trichomonas vaginalis AGC family protein kinase 0.0258 0.0082 0.4605
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Loa Loa (eye worm) hypothetical protein 0.0261 0.0084 0.0065
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0758 0.0317 0.0259
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0258 0.0082 0.4605
Brugia malayi serine/threonine-protein kinase 6 0.0258 0.0082 0.0058
Loa Loa (eye worm) hypothetical protein 0.0249 0.0078 0.0059
Trypanosoma brucei aurora B kinase 0.0258 0.0082 1
Echinococcus multilocularis aurora kinase A 0.0258 0.0082 0.0023
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0261 0.0084 0.0059
Brugia malayi serine/threonine kinase 12 0.0258 0.0082 0.0058
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0135 0.0024 0.0024
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0403 0.015 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0758 0.0317 0.0259
Entamoeba histolytica protein kinase domain containing protein 0.0258 0.0082 0.4605
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0179 0.0045 0.1637
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0249 0.0078 0.0019
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0258 0.0082 0.4605
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0403 0.015 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0355 0.0128 0.0104
Echinococcus granulosus aurora kinase A 0.0258 0.0082 0.0023
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0261 0.0084 0.0024
Loa Loa (eye worm) hypothetical protein 2.1376 1 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0235 0.0071 0.0071
Entamoeba histolytica protein kinase, putative 0.0258 0.0082 0.4605
Echinococcus multilocularis neuroglian 0.0241 0.0074 0.0015
Loa Loa (eye worm) hypothetical protein 0.028 0.0092 0.0074
Loa Loa (eye worm) hypothetical protein 0.028 0.0092 0.0074
Loa Loa (eye worm) AUR protein kinase 0.0258 0.0082 0.0064
Brugia malayi Immunoglobulin I-set domain containing protein 0.021 0.006 0.0035
Schistosoma mansoni protein kinase 0.0258 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Loa Loa (eye worm) TK/KIN16 protein kinase 0.205 0.0924 0.0907
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0403 0.015 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0261 0.0084 0.0024
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0277 0.0091 0.5294
Trichomonas vaginalis AGC family protein kinase 0.0258 0.0082 0.4605
Schistosoma mansoni Neurotrimin precursor (hNT) 0.021 0.006 0.006
Entamoeba histolytica protein kinase, putative 0.0258 0.0082 0.4605
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1292 0.0568 0.0568
Plasmodium falciparum serine/threonine protein kinase, putative 0.0258 0.0082 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.0028 0.0009
Echinococcus granulosus twitchin 0.0243 0.0075 0.0016
Entamoeba histolytica hypothetical protein 0.0321 0.0112 0.6931
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0258 0.0082 0.0023
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0403 0.015 1
Echinococcus granulosus roundabout 2 0.028 0.0092 0.0033
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0258 0.0082 0.4605
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0258 0.0082 0.0023
Schistosoma mansoni serine/threonine protein kinase 0.0258 0.0082 0.0082
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0403 0.015 0.0126
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0403 0.015 1
Entamoeba histolytica protein kinase , putative 0.0258 0.0082 0.4605
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0195 0.0052 0.611
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0403 0.015 1
Loa Loa (eye worm) AUR protein kinase 0.0258 0.0082 0.0064
Leishmania major protein kinase, putative 0.0258 0.0082 0.5
Schistosoma mansoni amine GPCR 0.0197 0.0054 0.0054
Onchocerca volvulus Tyrosine kinase homolog 0.1831 0.0821 1
Toxoplasma gondii aurora kinase 0.0258 0.0082 0.5
Brugia malayi Fibronectin type III domain containing protein 0.021 0.006 0.0035
Echinococcus multilocularis roundabout 2 0.028 0.0092 0.0033
Trypanosoma cruzi aurora B kinase, putative 0.0258 0.0082 0.4835
Brugia malayi serine/threonine protein kinase 6 0.0258 0.0082 0.0058
Schistosoma mansoni vesicular amine transporter 0.021 0.006 0.006
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 2.1376 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.205 0.0924 0.0901
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0321 0.0112 0.6931
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 2.1376 1 1
Trichomonas vaginalis AGC family protein kinase 0.0258 0.0082 0.4605
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Schistosoma mansoni nephrin 0.0241 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.021 0.006 0.0041
Loa Loa (eye worm) AUR protein kinase 0.0258 0.0082 0.0064
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.021 0.006 0.006
Echinococcus granulosus alpha 16 mannosyl glycoprotein 2.1376 1 1
Brugia malayi hypothetical protein 0.021 0.006 0.0035
Loa Loa (eye worm) phosphatidylinositol 3 0.0676 0.0278 0.026
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0758 0.0317 0.0317
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0258 0.0082 0.5
Giardia lamblia Aurora kinase 0.0258 0.0082 1

Activities

Activity type Activity value Assay description Source Reference
ki/Ki (binding) = 227 M-1 min-1 Compound was evaluated for second-order rate constants for the inactivation of papain (vacuolar plant enzyme) ChEMBL. 10052963
ki/Ki (binding) = 405 M-1 min-1 Evaluated for second-order rate constants for the inactivation of mammalian lysosomal cathepsin B. ChEMBL. 10052963
ki/Ki (binding) = 2142 M-1 min-1 Evaluated for second-order rate constants for the inactivation of mammalian lysosomal cathepsin L. ChEMBL. 10052963

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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