Detailed information for compound 1929843

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.49 | Formula: C23H25N7O2
  • H donors: 2 H acceptors: 6 LogP: 2.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cn1)c1ccc(cc1)C1(CCC1)c1noc(n1)c1cnn(c1)CC(O)(C)C
  • InChi: 1S/C23H25N7O2/c1-22(2,31)14-30-13-17(12-27-30)19-28-20(29-32-19)23(8-3-9-23)18-6-4-15(5-7-18)16-10-25-21(24)26-11-16/h4-7,10-13,31H,3,8-9,14H2,1-2H3,(H2,24,25,26)
  • InChiKey: YMEFXAYUHCDQHO-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
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 1 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0 0.5
Toxoplasma gondii MAPEG family protein 0.0135 1 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of FLAP in calcimycin-stimulated mouse whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins ChEMBL. 25671290
IC50 (binding) = 3.5 nM Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis ChEMBL. 25671290
IC50 (binding) = 69 nM Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins ChEMBL. 25671290
IC50 (ADMET) = 3 uM Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins ChEMBL. 25671290
IC50 (ADMET) = 6 uM Inhibition of CYP2C9 in human liver microsomes using dichlofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins ChEMBL. 25671290
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins ChEMBL. 25671290
Inhibition (binding) = 51 % Inhibition of human ERG expressed in HEK293 cells assessed as change in tail current at 11 uM by manual patch clamp assay relative to control ChEMBL. 25671290
Stabilty (ADMET) = 25 % Metabolic stability in human liver microsomes at 1 uM preincubated for 10 mins followed by NADPH addition measured over 60 mins by LC/MS analysis relative to hepatic blood flow ChEMBL. 25671290

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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