Detailed information for compound 138396

Basic information

Technical information
  • TDR Targets ID: 138396
  • Name: 3-chloro-8,13-dihydro-7H-quinazolino[2,3-a]$b -carbolin-5-one
  • MW: 321.76 | Formula: C18H12ClN3O
  • H donors: 1 H acceptors: 1 LogP: 3.66 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)c(=O)n1c(n2)c2[nH]c3c(c2CC1)cccc3
  • InChi: 1S/C18H12ClN3O/c19-10-5-6-15-13(9-10)18(23)22-8-7-12-11-3-1-2-4-14(11)20-16(12)17(22)21-15/h1-6,9,20H,7-8H2
  • InChiKey: PXJKYEMXHIFINY-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 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
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

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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0517 0.1406
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0517 0.1406
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.3677 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0013 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0517 0.0517
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0013 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0517 0.1406
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 1 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0013 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0517 0.0517
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.3677 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0517 0.1406
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.3677 1
Schistosoma mansoni hypothetical protein 0.0019 0.0517 0.1406
Loa Loa (eye worm) hypothetical protein 0.0019 0.0517 0.0517
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0013 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.4129 0.4129
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.3677 1
Schistosoma mansoni hypothetical protein 0.004 0.2457 0.6682
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.3677 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0517 0.1406
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.3677 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0517 0.0517
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0517 0.1406
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.4129 0.4129
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.3677 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.3677 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0013 0 0.5
Trypanosoma brucei protein kinase, putative 0.0054 0.3677 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.2457 0.2457
Echinococcus multilocularis GPCR, family 2 0.0019 0.0517 0.1406
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0013 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.3677 0.3677
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.3677 1
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.3677 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0517 0.1406
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.4129 0.4129
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.3677 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.3677 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0013 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.3677 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.3677 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.2457 0.2457
Brugia malayi MAP kinase sur-1 0.0054 0.3677 0.3677
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.3677 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0013 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0124 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.3677 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.4129 0.4129
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0013 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.3677 1
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.3677 1
Echinococcus granulosus GPCR family 2 0.0019 0.0517 0.1406
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 3 nM Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 ChEMBL. 12852960
IC50 (ADMET) = 29 nM Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 29 nM Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 64 nM Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 ChEMBL. 12852960
IC50 (ADMET) = 90 nM Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 90 nM Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 1920 nM Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960
IC50 (ADMET) = 1920 nM Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s ChEMBL. 12852960

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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