Detailed information for compound 950845

Basic information

Technical information
  • TDR Targets ID: 950845
  • Name: (3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[ (4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3- methyl-1-(2-methylpropylamino)-1-oxobutan-2-y l]amino]-8-oxooctan-4-yl]amino]-3-methylsulfo nyl-1-oxopropan-2-yl]carbamate
  • MW: 658.85 | Formula: C30H54N6O8S
  • H donors: 5 H acceptors: 8 LogP: 2.89 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C)O)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)OCn1nc(cc1C)C)C
  • InChi: 1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
  • InChiKey: OFAZWNGNAATRSH-GWCXRDAXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3,5-dimethylpyrazol-1-yl)methyl N-[(1R)-2-[[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isobutylcarbamoyl)-2-methyl-propyl]amino]-4-methyl-5-oxo-pentyl]amino]-1-(methylsulfonylmethyl)-2-oxo-ethyl]carbamate
  • N-[(1R)-2-[[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-[(isobutylamino)-oxomethyl]-2-methylpropyl]amino]-4-methyl-5-oxopentyl]amino]-1-(methylsulfonylmethyl)-2-oxoethyl]carbamic acid (3,5-dimethyl-1-pyrazolyl)methyl ester
  • N-[(1R)-2-[[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isobutylcarbamoyl)-2-methyl-propyl]amino]-5-keto-4-methyl-pentyl]amino]-2-keto-1-(mesylmethyl)ethyl]carbamic acid (3,5-dimethylpyrazol-1-yl)methyl ester
  • (3,5-dimethylpyrazol-1-yl)methyl N-[(2R)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxo-butan-2-yl]amino]-8-oxo-octan-4-yl]amino]-3-methylsulfonyl-1-oxo-propan-2-yl]carbamate
  • ZPQ
  • N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 2 Starlite/ChEMBL References
Homo sapiens cathepsin D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin V beta-site APP-cleaving enzyme 2 518 aa 439 aa 21.9 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0331 0.5658 0.5501
Brugia malayi Pepsin A precursor 0.0056 0.0347 0.0248
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0101 0.1217 0.1713
Loa Loa (eye worm) hypothetical protein 0.006 0.0425 0.0379
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1863 0.157
Toxoplasma gondii aspartyl protease ASP1 0.0101 0.1217 0.1021
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0101 0.1217 0.215
Loa Loa (eye worm) aspartyl protease 6 0.0056 0.0347 0.0248
Brugia malayi Ets-domain containing protein 0.007 0.0621 0.0709
Brugia malayi aspartic protease BmAsp-1, identical 0.0056 0.0347 0.0248
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0056 0.0347 0.0248
Mycobacterium ulcerans peptide deformylase 0.0497 0.8867 0.5
Schistosoma mansoni gabp alpha 0.007 0.0621 0.0283
Loa Loa (eye worm) fli-1 protein 0.0212 0.337 0.534
Plasmodium vivax peptide deformylase, putative 0.0497 0.8867 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0497 0.8867 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0347 0.0248
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0497 0.8867 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 0.6138 1
Plasmodium vivax aspartyl proteinase, putative 0.0101 0.1217 0.1021
Brugia malayi hypothetical protein 0.0056 0.0347 0.0248
Loa Loa (eye worm) hypothetical protein 0.0101 0.1217 0.1713
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0101 0.1217 0.5
Plasmodium falciparum plasmepsin II 0.0101 0.1217 0.1021
Plasmodium vivax plasmepsin IV, putative 0.0101 0.1217 0.1021
Brugia malayi hypothetical protein 0.0056 0.0347 0.0248
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.3436 0.32
Plasmodium falciparum plasmepsin IV 0.0101 0.1217 0.1021
Schistosoma mansoni ets-related 0.0212 0.337 0.3132
Leishmania major C-8 sterol isomerase-like protein 0.0356 0.6138 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0134 0.1863 0.28
Echinococcus multilocularis GA binding protein alpha chain 0.007 0.0621 0.1097
Loa Loa (eye worm) hypothetical protein 0.0356 0.6138 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.1863 0.3292
Brugia malayi Ets-domain containing protein 0.007 0.0621 0.0709
Echinococcus granulosus geminin 0.0331 0.5658 1
Plasmodium falciparum peptide deformylase 0.0497 0.8867 1
Treponema pallidum polypeptide deformylase (def) 0.0497 0.8867 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.278 0.4346
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0356 0.6138 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 0.6138 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.1097 0.0231
Onchocerca volvulus 0.0056 0.0347 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.007 0.0621 0.0709
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.1863 0.3292
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.3436 0.32
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.1097 0.0231
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0497 0.8867 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.1863 0.3292
Brugia malayi Eukaryotic aspartyl protease family protein 0.0056 0.0347 0.0248
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0134 0.1863 0.28
Schistosoma mansoni hypothetical protein 0.0331 0.5658 0.5501
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0101 0.1217 0.1021
Chlamydia trachomatis peptide deformylase 0.0497 0.8867 0.5
Plasmodium falciparum plasmepsin I 0.0101 0.1217 0.1021
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.1097 0.0231
Plasmodium falciparum plasmepsin VI 0.0101 0.1217 0.1021
Brugia malayi aspartic protease BmAsp-2, identical 0.0056 0.0347 0.0248
Echinococcus granulosus GA binding protein alpha chain 0.007 0.0621 0.1097
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0101 0.1217 0.215
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.359 0.3365
Loa Loa (eye worm) hypothetical protein 0.0056 0.0347 0.0248
Toxoplasma gondii hypothetical protein 0.0497 0.8867 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.1097 0.0231
Onchocerca volvulus 0.0056 0.0347 0.5
Brugia malayi Fli-1 protein 0.0212 0.337 0.534
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.1863 0.3292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1863 0.157
Echinococcus multilocularis geminin 0.0331 0.5658 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.1217 0.0901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1863 0.157

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Inhibition of recombinant memapsin 2 ChEMBL. 19323561
Ki (binding) = 0.3 nM Inhibition of recombinant BACE1 (unknown origin) ChEMBL. 25537272
Ki (binding) = 131 nM Inhibition of cathepsin D ChEMBL. 19323561
Ki (binding) = 356 nM Inhibition of memapsin 1 ChEMBL. 19323561

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

2 literature references were collected for this gene.

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