Detailed information for compound 1314311

Basic information

Technical information
  • TDR Targets ID: 1314311
  • Name: 6-methyl-2,3-di(phenyl)-7,8-dihydro-5H-1,6-na phthyridine
  • MW: 300.397 | Formula: C21H20N2
  • H donors: 0 H acceptors: 1 LogP: 4.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c(C1)cc(c(n2)c1ccccc1)c1ccccc1
  • InChi: 1S/C21H20N2/c1-23-13-12-20-18(15-23)14-19(16-8-4-2-5-9-16)21(22-20)17-10-6-3-7-11-17/h2-11,14H,12-13,15H2,1H3
  • InChiKey: UWULGOUAPYXHGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • CMLD2_000133
  • YZ-02
  • NCGC00090336-01
  • CMLDBU00000278

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No 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
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 metabotropic glutamate receptor 0.0091 0.292 0.6188
Toxoplasma gondii cathepsin CPC1 0.0118 0.4166 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0091 0.292 0.5526
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0073 0.2097 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0479 0.5
Loa Loa (eye worm) beta-lactamase 0.0038 0.0479 0.0979
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0098 0.3263 0.8736
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0045 0.0782 0.082
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0479 0.5
Mycobacterium ulcerans hypothetical protein 0.0038 0.0479 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0118 0.4166 1
Brugia malayi beta-lactamase family protein 0.0038 0.0479 0.1284
Toxoplasma gondii preprocathepsin c precursor, putative 0.0118 0.4166 1
Brugia malayi beta-lactamase family protein 0.0038 0.0479 0.1284
Mycobacterium leprae Probable lipase LipE 0.0038 0.0479 0.5
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0479 0.5
Mycobacterium ulcerans lipase LipD 0.0038 0.0479 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0053 0.1161 0.1727
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Onchocerca volvulus 0.0038 0.0479 0.5
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0118 0.4166 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0118 0.4166 1
Mycobacterium ulcerans beta-lactamase 0.0038 0.0479 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0133 0.4895 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Leishmania major hypothetical protein, conserved 0.0038 0.0479 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0123 0.4423 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0091 0.292 0.5526
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0118 0.4166 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0118 0.4166 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4895 1
Toxoplasma gondii cathepsin CPC2 0.0045 0.0782 0.082
Onchocerca volvulus 0.0038 0.0479 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0479 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Loa Loa (eye worm) hypothetical protein 0.0038 0.0479 0.0979
Loa Loa (eye worm) glutamate receptor 0.0043 0.0688 0.1406
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0118 0.4166 0.9348
Brugia malayi beta-lactamase 0.0038 0.0479 0.1284
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0479 0.0979
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0479 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0479 0.1284
Onchocerca volvulus 0.0038 0.0479 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0479 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0133 0.4895 1
Brugia malayi metabotropic glutamate receptor type 2 0.0053 0.1161 0.3107
Loa Loa (eye worm) glutamate receptor 0.0108 0.3735 0.7629
Brugia malayi Metabotropic glutamate receptor precursor. 0.0108 0.3735 1

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference

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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