Detailed information for compound 137827

Basic information

Technical information
  • TDR Targets ID: 137827
  • Name: 14-methyl-8,13-dihydro-7H-quinazolino[2,3-a]$ b-carbolin-6-ium-5-one
  • MW: 302.35 | Formula: C19H16N3O+
  • H donors: 1 H acceptors: 1 LogP: 2.94 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1c2ccccc2c(=O)n2c1c1[nH]c3c(c1CC2)cccc3
  • InChi: 1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1
  • InChiKey: VXHNSVKJHXSKKM-UHFFFAOYSA-O  


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 1, subfamily B, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 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
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0038 0.5093 0.5951
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0024 0.1608 0.0985
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.586 0.556
Toxoplasma gondii target of rapamycin (TOR), putative 0.0038 0.518 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.8559 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0051 0.8559 1
Giardia lamblia GTOR 0.0051 0.8559 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.8559 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0051 0.8559 0.8559
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3932 0.2387
Trichomonas vaginalis PIKK family atypical protein kinase 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3251 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.4217 0.2856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3251 0.1267
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0051 0.8559 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0051 0.8559 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.5093 0.5951
Brugia malayi hypothetical protein 0.0038 0.5093 0.5093
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.5093 0.5951
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3173 0.1138
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2492 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.586 0.556
Loa Loa (eye worm) hypothetical protein 0.0039 0.5371 0.5371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0051 0.8559 0.8559
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2492 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.586 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2492 0.0018
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.5371 0.5371
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3173 0.1138
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0051 0.8559 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.586 0.556
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6827
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0051 0.8559 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.518 0.444
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0041 0.5871 0.6514
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.5093 0.5951
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2492 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3251 0.1267
Schistosoma mansoni hypothetical protein 0.0039 0.5371 0.6276
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.586 0.556
Loa Loa (eye worm) hypothetical protein 0.0056 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 24.2 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 100 uM treated after 2 hrs of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
Activity (functional) = 77 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 50 uM treated after 2 hrs of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
Activity (functional) = 84.3 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 10 uM treated after 2 hrs of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
IC50 (ADMET) = 0.06 nM Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 ChEMBL. 12852960
IC50 (ADMET) = 3 nM Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 ChEMBL. 12852960
IC50 (ADMET) = 330 nM Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 330 nM Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 5630 nM Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 5630 nM Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 18050 nM Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 18050 nM Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
Inhibition (functional) = 23.2 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 100 uM treated after 3 hrs of IFN-gamma stimulation and before 30 mins of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
Inhibition (functional) = 44 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 100 uM treated before 30 mins of IFN-gamma stimulation in presence of LPS measured after 19 hrs relative to control ChEMBL. 9249975
Inhibition (functional) = 74.2 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 50 uM treated before 30 mins of IFN-gamma stimulation in presence of LPS measured after 19 hrs relative to control ChEMBL. 9249975
Inhibition (functional) = 78.1 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 50 uM treated after 3 hrs of IFN-gamma stimulation and before 30 mins of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
Inhibition (functional) = 80.6 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 10 uM treated before 30 mins of IFN-gamma stimulation in presence of LPS measured after 19 hrs relative to control ChEMBL. 9249975
Inhibition (functional) = 86.1 % Antiinflammatory activity in IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 10 uM treated after 3 hrs of IFN-gamma stimulation and before 30 mins of LPS addition measured after 19 hrs relative to control ChEMBL. 9249975
Ki (binding) = 36 uM Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration 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

1 literature reference was collected for this gene.

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