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

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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