Detailed information for compound 1919850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.883 | Formula: C40H55N3O3
  • H donors: 1 H acceptors: 4 LogP: 8.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)Cc2c(C1(C)C)nc1c(n2)cccc1)C)C
  • InChi: 1S/C40H55N3O3/c1-9-46-32(44)23-41-35(45)40-19-16-24(2)25(3)33(40)26-14-15-31-37(6)22-29-34(43-28-13-11-10-12-27(28)42-29)36(4,5)30(37)17-18-39(31,8)38(26,7)20-21-40/h10-14,24-25,30-31,33H,9,15-23H2,1-8H3,(H,41,45)/t24-,25+,30+,31-,33+,37+,38-,39-,40+/m1/s1
  • InChiKey: JYHUASBFLUERAB-WSDFUILTSA-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 tryptophan hydroxylase 1 Starlite/ChEMBL References
Rattus norvegicus Tryptophan 5-monooxygenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tryptophan hydroxylase Get druggable targets OG5_132520 All targets in OG5_132520
Echinococcus granulosus tryptophan hydroxylase Get druggable targets OG5_132520 All targets in OG5_132520
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132520 All targets in OG5_132520
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania infantum phenylalanine-4-hydroxylase, putative Tryptophan 5-monooxygenase 1   444 aa 402 aa 43.3 %
Onchocerca volvulus Putative carbonic anhydrase-like protein 2 Tryptophan 5-monooxygenase 1   444 aa 425 aa 40.5 %
Schistosoma japonicum ko:K00502 tryptophan 5-monooxygenase [EC1.14.16.4], putative Tryptophan 5-monooxygenase 1   444 aa 440 aa 52.3 %
Leishmania mexicana phenylalanine-4-hydroxylase, putative Tryptophan 5-monooxygenase 1   444 aa 404 aa 42.8 %
Toxoplasma gondii phenylalanine-4-hydroxylase Tryptophan 5-monooxygenase 1   444 aa 399 aa 41.1 %
Toxoplasma gondii aromatic amino acid hydrolase AAH2 Tryptophan 5-monooxygenase 1   444 aa 399 aa 40.9 %
Brugia malayi Biopterin-dependent aromatic amino acid hydroxylase family protein Tryptophan 5-monooxygenase 1   444 aa 438 aa 38.4 %
Leishmania major phenylalanine-4-hydroxylase,phenylalanine-4-hydroxylase, putative tryptophan hydroxylase 1 444 aa 404 aa 43.6 %
Leishmania major phenylalanine-4-hydroxylase,phenylalanine-4-hydroxylase, putative Tryptophan 5-monooxygenase 1   444 aa 404 aa 42.8 %
Loa Loa (eye worm) tryptophan hydroxylase 1 Tryptophan 5-monooxygenase 1   444 aa 440 aa 39.1 %
Leishmania braziliensis phenylalanine-4-hydroxylase, putative;with=GeneDB:LmjF28.1280 Tryptophan 5-monooxygenase 1   444 aa 402 aa 43.0 %
Leishmania donovani phenylalanine-4-hydroxylase, putative Tryptophan 5-monooxygenase 1   444 aa 402 aa 43.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tryptophan hydroxylase 0.0881 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0881 1 0.5
Toxoplasma gondii aromatic amino acid hydrolase AAH2 0.0218 0 0.5
Toxoplasma gondii phenylalanine-4-hydroxylase 0.0218 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to TPH-1 (unknown origin) by SPR analysis ChEMBL. 24844139
IC50 (binding) = 6.22 uM Inhibition of TPH-1-mediated serotonin biosynthesis in rat RBL2H3 cells after 48 hrs by RP-HPLC analysis ChEMBL. 24844139
IC50 (binding) = 45.51 uM Inhibition of TPH-2-mediated serotonin biosynthesis in rat PC12 cells after 48 hrs by RP-HPLC analysis ChEMBL. 24844139
Inhibition (binding) = 87 % Inhibition of TPH-1-mediated serotonin biosynthesis in rat RBL2H3 cells at 10 uM after 48 hrs by RP-HPLC analysis relative to control ChEMBL. 24844139
Kd (binding) = 6.82 uM Binding affinity to TPH-1 (unknown origin) by SPR analysis ChEMBL. 24844139

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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