Detailed information for compound 287396

Basic information

Technical information
  • TDR Targets ID: 287396
  • Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzot hiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamo yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
  • MW: 564.696 | Formula: C30H36N4O5S
  • H donors: 2 H acceptors: 5 LogP: 5.77 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)C(C)C)C(C)C)OCc1ccccc1
  • InChi: 1S/C30H36N4O5S/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1
  • InChiKey: CRBPOVQLGBBSBX-HVCNVCAESA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-1-[(2S)-2-[[(1S)-1-(1,3-benzothiazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[(2S)-2-[[[(1S)-1-[1,3-benzothiazol-2-yl(oxo)methyl]-2-methylpropyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2-methylpropyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxo-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[(2S)-2-[[(1S)-1-(1,3-benzothiazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[(2S)-2-[[(1S)-1-(1,3-benzothiazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[(2S)-2-[[[(1S)-1-(1,3-benzothiazol-2-yl-oxomethyl)-2-methylpropyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2-methylpropyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.2177 0.4509 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0063 0.0066
Echinococcus granulosus microtubule associated protein 2 0.0834 0.167 0.1744
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0156 0.0238 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0063 0.0066
Mycobacterium ulcerans hypothetical protein 0.0192 0.0314 0.0264
Loa Loa (eye worm) thymidylate synthase 0.4576 0.9579 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0063 0.0066
Echinococcus multilocularis thymidylate synthase 0.4576 0.9579 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0156 0.0238 0.0183
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0314 0.0264
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0679 0.0664
Echinococcus granulosus dnaJ subfamily B 0.0494 0.0953 0.0994
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2177 0.4509 0.45
Brugia malayi thymidylate synthase 0.4576 0.9579 1
Echinococcus granulosus dihydrofolate reductase 0.052 0.1008 0.1052
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4775 1 1
Schistosoma mansoni hypothetical protein 0.0494 0.0953 0.0994
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0679 0.062
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4775 1 0.5
Echinococcus granulosus thymidylate synthase 0.4576 0.9579 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4576 0.9579 1
Brugia malayi hypothetical protein 0.2177 0.4509 0.4707
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4775 1 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0834 0.167 0.1744
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.052 0.1008 0.0993
Onchocerca volvulus 0.4576 0.9579 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.0953 0.0994
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0273 0.0257
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4576 0.9579 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0679 0.0664
Brugia malayi dihydrofolate reductase family protein 0.052 0.1008 0.1052
Echinococcus multilocularis dihydrofolate reductase 0.052 0.1008 0.1052
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4775 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0063 0.004 0.0024
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.052 0.1008 0.0825
Brugia malayi Dihydrofolate reductase 0.052 0.1008 0.1052
Chlamydia trachomatis dihydrofolate reductase 0.052 0.1008 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0679 0.0664
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0063 0.0031
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Mycobacterium tuberculosis Hypothetical protein 0.2177 0.4509 0.4672
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.052 0.1008 0.0993
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4576 0.9579 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0273 0.0211
Mycobacterium ulcerans thymidylate synthase 0.4576 0.9579 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni dihydrofolate reductase 0.052 0.1008 0.1052
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4775 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0834 0.167 0.1744
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0063 0.0066
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0273 0.0257

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 25 nM In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN ChEMBL. 7837243
Ki (binding) = 25 nM Inhibition of human neutrophil elastase ChEMBL. 18053726
Ki (binding) = 25 nM In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN ChEMBL. 7837243
Ki (binding) = 25 nM Inhibition of human neutrophil elastase ChEMBL. 18053726
Ki (binding) = 25 nM Inhibition of human neutrophil elastase ChEMBL. 21413808

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

3 literature references were collected for this gene.

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