Detailed information for compound 1634402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.504 | Formula: C26H23N7O6
  • H donors: 0 H acceptors: 6 LogP: 0.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N1c2ccccc2C2(C1=O)N(N=c1n2nc(Cc2ccccc2)c(=O)n1N(C(=O)C)C(=O)C)C(=O)C
  • InChi: 1S/C26H23N7O6/c1-15(34)29-22-13-9-8-12-20(22)26(24(29)39)32(18(4)37)28-25-31(30(16(2)35)17(3)36)23(38)21(27-33(25)26)14-19-10-6-5-7-11-19/h5-13H,14H2,1-4H3
  • InChiKey: PMPIPYUOVLBKIH-UHFFFAOYSA-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
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
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 1A1   524 aa 469 aa 26.2 %
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 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 523 aa 21.8 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 1A1   524 aa 517 aa 23.0 %
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 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 1A1   524 aa 531 aa 21.9 %
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Cytochrome P450 1A1   524 aa 488 aa 20.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0588 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0588 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0588 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0588 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.6262 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Leishmania major hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0588 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0588 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0588 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.6262 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Giardia lamblia Hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Loa Loa (eye worm) PDE1B protein 0.0588 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0588 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0588 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0588 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.6262 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Leishmania major hypothetical protein, conserved 0.0588 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0588 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0588 0 0.5
Giardia lamblia hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0588 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0588 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0588 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0588 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0588 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0588 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0588 0 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.6262 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.74 10'-9M Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis ChEMBL. 22414679
Inhibition (binding) = 64.56 % 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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