Detailed information for compound 1631354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.538 | Formula: C26H28N6O5
  • H donors: 0 H acceptors: 4 LogP: 2.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)Cc1nn2c(=NN(C2(C)c2ccc(cc2)C)C(=O)C)n(c1=O)N(C(=O)C)C(=O)C
  • InChi: 1S/C26H28N6O5/c1-16-7-11-21(12-8-16)26(5)31(19(4)35)28-25-30(29(17(2)33)18(3)34)24(36)23(27-32(25)26)15-20-9-13-22(37-6)14-10-20/h7-14H,15H2,1-6H3
  • InChiKey: SUTGDEMSFBZPQW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cytochrome P450 1A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 1A1   524 aa 488 aa 25.0 %
Onchocerca volvulus Cytochrome P450 1A1   524 aa 494 aa 25.3 %
Leishmania braziliensis cytochrome p450-like protein Cytochrome P450 1A1   524 aa 523 aa 19.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 1A1   524 aa 425 aa 26.4 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 1A1   524 aa 531 aa 21.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 1A1   524 aa 523 aa 21.8 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 1A1   524 aa 469 aa 26.2 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 1A1   524 aa 517 aa 23.0 %
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Cytochrome P450 1A1   524 aa 488 aa 20.3 %
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Cytochrome P450 1A1   524 aa 488 aa 20.3 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 1A1   524 aa 517 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.0037 0.0037
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0301 0.0037 0.0074
Echinococcus multilocularis calcium activated potassium channel 0.0301 0.0037 0.0074
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0904 1 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0605 0.5056 1
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0605 0.5056 1
Trichomonas vaginalis CAMK family protein kinase 0.0904 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.0037 0.0037
Schistosoma mansoni serine/threonine kinase 0.0904 1 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0301 0.0037 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.0037 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.0037 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.0037 0.0037

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.04 10'-8M Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis ChEMBL. 22414679
Inhibition (binding) = 48.16 % Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate at 100 nmol after 10 mins by fluorescence analysis ChEMBL. 22414679

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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