Detailed information for compound 994381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.59 | Formula: C26H38N2O5
  • H donors: 2 H acceptors: 4 LogP: 3.86 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCC([C@@H](C1)OC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C)C(C)C
  • InChi: 1S/C26H38N2O5/c1-17(2)22-12-10-18(3)14-24(22)33-25(31)13-11-21(30)16-27-26(32)23(28-19(4)29)15-20-8-6-5-7-9-20/h5-9,17-18,22-24H,10-16H2,1-4H3,(H,27,32)(H,28,29)/t18-,22?,23+,24-/m1/s1
  • InChiKey: VBJZMPNUUUOFHH-WHDAFZFRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi MH2 domain containing protein 0.0102 0.1162 0.1079
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0145 0.1919
Loa Loa (eye worm) mbt repeat family protein 0.0041 0.0264 0.0264
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.0145 0.0053
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0043 0.0291 0.02
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Echinococcus multilocularis polycomb protein SCMH1 0.0041 0.0264 0.022
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0046 0.0346 0.0232
Loa Loa (eye worm) hypothetical protein 0.0033 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0133 0.1623 0.1623
Echinococcus multilocularis histone acetyltransferase MYST2 0.0046 0.0346 0.0304
Schistosoma mansoni pyruvate kinase 0.0033 0.0145 0.0053
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0196 0.2549 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0093 0.0093
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0046 0.0346 0.0304
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0184 0.2369 0.2298
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0145 0.0187
Plasmodium falciparum pyruvate kinase 0.0033 0.0145 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.9585 0.9583
Brugia malayi Calcitonin receptor-like protein seb-1 0.0043 0.0291 0.02
Echinococcus granulosus histone acetyltransferase MYST2 0.0046 0.0346 0.0232
Brugia malayi calpain family protein 1 0.0053 0.0442 0.0353
Echinococcus granulosus cathepsin b 0.0133 0.1623 0.1524
Schistosoma mansoni sex comb on midleg homolog 0.0041 0.0264 0.0172
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0145 0.0145
Brugia malayi mbt repeat family protein 0.0041 0.0264 0.0172
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.0478 0.0365
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.0145 0.0053
Echinococcus granulosus polycomb protein SCMH1 0.0041 0.0264 0.0148
Onchocerca volvulus 0.0033 0.0149 0.2209
Brugia malayi beta-lactamase family protein 0.0031 0.0117 0.0024
Schistosoma mansoni peptidylglycine monooxygenase 0.0373 0.5154 0.5109
Loa Loa (eye worm) hypothetical protein 0.0033 0.0145 0.0145
Brugia malayi beta-lactamase family protein 0.0031 0.0117 0.0024
Echinococcus granulosus pyruvate kinase 0.0033 0.0145 0.0028
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0237 0.0237
Loa Loa (eye worm) MBCTL1 0.0046 0.0346 0.0346
Echinococcus multilocularis cathepsin b 0.0133 0.1623 0.1586
Onchocerca volvulus 0.0041 0.0264 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Chlamydia trachomatis pyruvate kinase 0.0033 0.0145 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0478 0.0388
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0145 0.1446
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0041 0.0264 0.0172
Schistosoma mansoni pyruvate kinase 0.0033 0.0145 0.0053
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0478 0.0435
Echinococcus granulosus tachykinin peptides receptor 99D 0.0302 0.4108 0.4038
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Schistosoma mansoni hypothetical protein 0.0247 0.3301 0.3238
Mycobacterium leprae Probable pyruvate kinase PykA 0.0033 0.0145 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0133 0.1623 0.1545
Echinococcus multilocularis pyruvate kinase 0.0033 0.0145 0.0101
Echinococcus multilocularis beta LACTamase domain containing family member 0.0031 0.0117 0.0073
Brugia malayi cathepsin B-like cysteine proteinase 0.0133 0.1623 0.1545
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.0145 0.1446
Loa Loa (eye worm) cathepsin B 0.0044 0.0312 0.0312
Schistosoma mansoni sex comb on midleg homolog 0.0041 0.0264 0.0172
Echinococcus multilocularis pyruvate kinase 0.0033 0.0145 0.0101
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0302 0.4108 0.4082
Leishmania major pyruvate kinase 0.0033 0.0145 0.1446
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.0145 0.1446
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0046 0.0346 0.0256
Brugia malayi mbt repeat family protein 0.0041 0.0264 0.0172
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0145 0.0187
Giardia lamblia Cathepsin B precursor 0.0044 0.0312 1
Brugia malayi calpain family protein 1 0.0053 0.0442 0.0353
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.9585 0.9581
Loa Loa (eye worm) transcription factor SMAD2 0.0102 0.1162 0.1162
Loa Loa (eye worm) hypothetical protein 0.0039 0.0237 0.0237
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0703 1 1
Echinococcus granulosus cathepsin b 0.0133 0.1623 0.1524
Loa Loa (eye worm) MH2 domain-containing protein 0.0102 0.1162 0.1162
Leishmania major pyruvate kinase 0.0033 0.0145 0.1446
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0442 0.0353
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044 0.0312 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1623 0.1545
Echinococcus multilocularis calpain family protein 1, d 0.0039 0.0237 0.0194
Trypanosoma brucei pyruvate kinase 1 0.0033 0.0145 0.1446
Schistosoma mansoni dopamine-beta-monooxygenase 0.0373 0.5154 0.5109
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0703 1 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0703 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0044 0.0312 0.1292
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.019 0.2451 0.238
Loa Loa (eye worm) beta-lactamase 0.0031 0.0117 0.0117
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0145 0.1446
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0145 0.1919
Loa Loa (eye worm) hypothetical protein 0.0373 0.5154 0.5154
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0145 0.1919
Loa Loa (eye worm) hypothetical protein 0.0046 0.0346 0.0346
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1623 0.1545
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0145 0.0145
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0031 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0047 0.0354 0.0354
Echinococcus granulosus SAM and MBT domain containing protein 0.0041 0.0264 0.0148
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0145 0.0145
Echinococcus multilocularis geminin 0.0166 0.2101 0.2066
Schistosoma mansoni hypothetical protein 0.0166 0.2101 0.2027
Entamoeba histolytica pyruvate kinase, putative 0.0023 0 0.5
Echinococcus multilocularis cathepsin b 0.0133 0.1623 0.1586
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0373 0.5154 0.5109
Echinococcus granulosus endonuclease exonuclease phosphatase 0.016 0.2022 0.1928
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0043 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0053 0.0442 0.0442
Echinococcus granulosus geminin 0.0166 0.2101 0.2008
Giardia lamblia Cathepsin B precursor 0.0044 0.0312 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0478 0.0388
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044 0.0312 1
Schistosoma mansoni hypothetical protein 0.0166 0.2101 0.2027
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.016 0.2022 0.1987
Echinococcus granulosus calpain A 0.0055 0.0478 0.0365
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0044 0.0312 0.0221
Loa Loa (eye worm) hypothetical protein 0.0703 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0031 0.0117 0.0117
Echinococcus granulosus microtubule associated protein 2 0.0675 0.9585 0.958
Toxoplasma gondii cathepsin B 0.0044 0.0312 1
Giardia lamblia Cathepsin B precursor 0.0044 0.0312 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0046 0.0346 0.0256
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0117 0.0024
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044 0.0312 1
Brugia malayi beta-lactamase 0.0031 0.0117 0.0024
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0043 0.0291 0.0291
Echinococcus multilocularis SAM and MBT domain containing protein 0.0041 0.0264 0.022
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0031 0.0117 0.0024
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133 0.1623 1
Mycobacterium ulcerans pyruvate kinase 0.0033 0.0145 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0117 0.0024
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1623 0.1545
Echinococcus granulosus pyruvate kinase 0.0033 0.0145 0.0028
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0041 0.0264 1
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0145 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0033 0.0145 0.0116
Loa Loa (eye worm) hypothetical protein 0.0041 0.0264 0.0264
Echinococcus multilocularis calpain A 0.0055 0.0478 0.0435

Activities

No activities found for this compound.

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

No literature references available for this target.

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