Detailed information for compound 1685813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.42 | Formula: C19H26N2O6
  • H donors: 3 H acceptors: 5 LogP: 2.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)OCC(=O)O)Cc1ccccc1)NC(=O)C)C
  • InChi: 1S/C19H26N2O6/c1-12(2)9-15(20-13(3)22)18(25)21-16(19(26)27-11-17(23)24)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m0/s1
  • InChiKey: SIDWKDGIHIAISV-HOTGVXAUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylglycine alpha-amidating monooxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase Get druggable targets OG5_132507 All targets in OG5_132507
Schistosoma japonicum Peptidyl-glycine alpha-amidating monooxygenase precursor, putative Get druggable targets OG5_132507 All targets in OG5_132507
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase Get druggable targets OG5_132507 All targets in OG5_132507
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein Get druggable targets OG5_132507 All targets in OG5_132507
Schistosoma japonicum Peptidyl-glycine alpha-amidating monooxygenase precursor, putative Get druggable targets OG5_132507 All targets in OG5_132507
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132507 All targets in OG5_132507
Schistosoma mansoni peptidyl-glycine monooxygenase Get druggable targets OG5_132507 All targets in OG5_132507
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
Schistosoma mansoni survival motor neuron protein 0.0051 0.0257 0.0891
Echinococcus multilocularis voltage dependent calcium channel 0.0106 0.089 0.1032
Loa Loa (eye worm) hypothetical protein 0.0248 0.2511 0.2511
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0106 0.089 0.3081
Brugia malayi hypothetical protein 0.0248 0.2511 0.2511
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0106 0.089 0.089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0184 0.0637
Loa Loa (eye worm) hypothetical protein 0.0053 0.0284 0.0284
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0405 0.1402
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0106 0.089 0.1032
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0106 0.089 0.3081
Echinococcus granulosus tar DNA binding protein 0.0064 0.0405 0.1402
Echinococcus multilocularis voltage dependent calcium channel 0.0106 0.089 0.1032
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0106 0.089 0.3081
Loa Loa (eye worm) voltage-dependent calcium channel 0.0053 0.0284 0.0284
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0184 0.0637
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0405 0.047
Loa Loa (eye worm) hypothetical protein 0.0904 1 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0405 0.0405
Onchocerca volvulus 0.0051 0.0257 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.1383 0.1383
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0405 0.1402
Loa Loa (eye worm) calcium channel 0.0106 0.089 0.089
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0281 0.2887 0.335
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0184 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0405 0.1402
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0184 0.0213
Loa Loa (eye worm) RNA binding protein 0.0064 0.0405 0.0405
Schistosoma mansoni hypothetical protein 0.0051 0.0257 0.0891
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0184 0.0213
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0184 0.0637
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0184 0.0637
Echinococcus granulosus survival motor neuron protein 1 0.0248 0.2511 0.8697
Brugia malayi Serotonin receptor 0.0458 0.4911 0.4911
Brugia malayi TAR-binding protein 0.0064 0.0405 0.0405
Leishmania major hypothetical protein, unknown function 0.0028 0 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0053 0.0284 0.0985
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0106 0.089 0.1032
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0053 0.0284 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.2887 0.2887
Echinococcus granulosus voltage dependent calcium channel 0.0106 0.089 0.3081
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0053 0.0284 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0149 0.1383 0.4791
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.1383 0.1383
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0106 0.089 0.3081
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0281 0.2887 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0405 0.1402
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0405 0.0405
Loa Loa (eye worm) hypothetical protein 0.0106 0.089 0.089
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0405 0.1402
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0106 0.089 0.1032
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0106 0.089 0.3081
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.862 1
Schistosoma mansoni voltage-gated cation channel 0.0106 0.089 0.3081
Leishmania major hypothetical protein, conserved 0.0028 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0257 0.0257
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0184 0.0637
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0074 0.0519 0.0519
Mycobacterium ulcerans short chain dehydrogenase 0.0552 0.5975 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0076 0.0544 0.0544
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0405 0.0405
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0106 0.089 0.1032
Schistosoma mansoni peptidylglycine monooxygenase 0.0149 0.1383 0.4791
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0281 0.2887 0.2887
Echinococcus multilocularis survival motor neuron protein 1 0.0248 0.2511 0.2913
Brugia malayi RNA binding protein 0.0064 0.0405 0.0405
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0028 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0552 0.5975 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0184 0.0184
Trichomonas vaginalis conserved hypothetical protein 0.0876 0.968 1
Toxoplasma gondii transporter, cation channel family protein 0.0053 0.0284 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0281 0.2887 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 uM Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis ChEMBL. 23084901
IC50 (binding) = 9 uM Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis ChEMBL. 23084901

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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