Detailed information for compound 109517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.625 | Formula: C33H33F4N3O6
  • H donors: 4 H acceptors: 6 LogP: 4.59 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(C[C@@H](C(=O)NCCc1c(F)cc(cc1F)C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)C(Cc1ccccc1)O)c1ccccc1)F
  • InChi: 1S/C33H33F4N3O6/c34-24-14-21(33(45)46)15-25(35)23(24)11-12-38-30(42)26(17-29(36)37)39-31(43)27-16-22(20-9-5-2-6-10-20)18-40(27)32(44)28(41)13-19-7-3-1-4-8-19/h1-10,14-15,22,26-29,41H,11-13,16-18H2,(H,38,42)(H,39,43)(H,45,46)/t22-,26+,27+,28?/m1/s1
  • InChiKey: OVLXXPRVSJGOGV-HUEFDWKGSA-N  

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
Trypanosoma brucei cytochrome P450, putative 0.0058 1 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0049 0.6682 0.6682
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0049 0.6682 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0058 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0049 0.6682 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0049 0.6682 1
Schistosoma mansoni cytochrome P450 0.0049 0.6682 0.5
Loa Loa (eye worm) CYP4Cod1 0.0058 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0049 0.6682 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0058 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0049 0.6682 0.5
Echinococcus multilocularis 0.0049 0.6682 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0049 0.6682 0.5
Leishmania major cytochrome p450-like protein 0.0049 0.6682 0.6682
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0049 0.6682 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0049 0.6682 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0049 0.6682 0.5
Mycobacterium leprae putative cytochrome p450 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0049 0.6682 0.5
Leishmania major cytochrome p450-like protein 0.0049 0.6682 0.6682
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 1 1
Leishmania major cytochrome p450-like protein 0.0058 1 1
Brugia malayi Cytochrome P450 family protein 0.0058 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0049 0.6682 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.6682 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0058 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0049 0.6682 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0049 0.6682 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0049 0.6682 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of Hepatitis C virus NS3 protease in vitro. ChEMBL. 15080998
IC50 (binding) > 100 uM Inhibition of Hepatitis C virus NS3 protease in vitro. ChEMBL. 15080998

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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