Detailed information for compound 326433

Basic information

Technical information
  • TDR Targets ID: 326433
  • Name: 8-methoxy-2-[3-(4-phenyl-3,6-dihydro-2H-pyrid in-1-yl)propyl]-1H-quinazolin-4-one
  • MW: 375.464 | Formula: C23H25N3O2
  • H donors: 1 H acceptors: 3 LogP: 4.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1nc(CCCN1CCC(=CC1)c1ccccc1)nc2O
  • InChi: 1S/C23H25N3O2/c1-28-20-10-5-9-19-22(20)24-21(25-23(19)27)11-6-14-26-15-12-18(13-16-26)17-7-3-2-4-8-17/h2-5,7-10,12H,6,11,13-16H2,1H3,(H,24,25,27)
  • InChiKey: NIJHFZZPGQHQSK-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 poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0023 0.0518 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0705 0.1584
Loa Loa (eye worm) hypothetical protein 0.0032 0.0817 0.1858
Echinococcus granulosus netrin receptor unc 5 0.0032 0.0813 0.0813
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Brugia malayi Protein kinase domain containing protein 0.0032 0.0813 0.1389
Schistosoma mansoni cpg binding protein 0.0028 0.0705 0.1277
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0942 0.0942
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.1088 0.1088
Brugia malayi Uncoordinated protein 44 0.0032 0.0813 0.1389
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0942 0.1706
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0661 0.0661
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0032 0.0813 0.0813
Entamoeba histolytica hypothetical protein 0.0027 0.0661 0.0877
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.1555 0.1555
Entamoeba histolytica hypothetical protein 0.0035 0.0942 0.1405
Entamoeba histolytica hypothetical protein 0.0035 0.0942 0.1405
Schistosoma mansoni tankyrase 0.0013 0.0198 0.0358
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.2929 0.2929
Onchocerca volvulus 0.0066 0.1949 1
Schistosoma mansoni jun-related protein 0.0068 0.2025 0.3666
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0661 0.0661
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2929 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.5523 1
Brugia malayi Death domain containing protein 0.0032 0.0813 0.1389
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0942 0.0942
Brugia malayi bZIP transcription factor family protein 0.0084 0.2545 0.4556
Loa Loa (eye worm) hypothetical protein 0.0081 0.2469 0.5895
Onchocerca volvulus Netrin receptor homolog 0.0032 0.0813 0.3531
Echinococcus granulosus tankyrase 0.0013 0.0194 0.0194
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.2545 0.2545
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0309 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0942 0.1405
Schistosoma mansoni cpg binding protein 0.003 0.0759 0.1374
Echinococcus multilocularis jun protein 0.0084 0.2545 0.2545
Entamoeba histolytica hypothetical protein 0.0035 0.0942 0.1405
Loa Loa (eye worm) tnks protein 0.0013 0.0198 0.0344
Onchocerca volvulus 0.0028 0.0705 0.2915
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.2035 0.4835
Brugia malayi WGR domain containing protein 0.0095 0.2929 0.5258
Brugia malayi Tnks protein 0.0013 0.0198 0.0264
Leishmania major DNA repair protein, putative 0.0023 0.0518 0.5
Echinococcus granulosus WGR domain containing protein 0.0054 0.1555 0.1555
Brugia malayi hypothetical protein 0.0066 0.1949 0.3465
Schistosoma mansoni ankyrin 23/unc44 0.0032 0.0813 0.1473
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.2929 0.2929
Echinococcus granulosus death domain containing protein 0.0032 0.0813 0.0813
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0661 0.0661
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0032 0.0813 0.0813
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.5523 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.4148 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0813 0.1848
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0813 0.1473
Onchocerca volvulus DNA ligase 3 homolog 0.0023 0.0518 0.185
Brugia malayi CXXC zinc finger family protein 0.0028 0.0705 0.1192
Echinococcus granulosus Ankyrin 0.0032 0.0817 0.0817
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2929 1
Brugia malayi WGR domain containing protein 0.0174 0.5523 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.2929 0.702
Echinococcus multilocularis netrin receptor unc 5 0.0032 0.0813 0.0813
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.0813 0.1389
Echinococcus multilocularis Ankyrin 0.0032 0.0817 0.0817
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1127
Schistosoma mansoni netrin receptor unc5 0.0032 0.0813 0.1473
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.5523 0.5523
Echinococcus multilocularis tankyrase 0.0013 0.0194 0.0194
Echinococcus granulosus cpg binding protein 0.003 0.0759 0.0759
Brugia malayi hypothetical protein 0.0035 0.0942 0.1625
Schistosoma mansoni hypothetical protein 0.0035 0.0942 0.1706
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0057 0.0057
Schistosoma mansoni hypothetical protein 0.0068 0.2025 0.3666
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1757 0.3182
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0032 0.0813 0.1848
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.2929 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0032 0.0817 0.148
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.5523 0.5523
Echinococcus granulosus jun protein 0.0084 0.2545 0.2545
Schistosoma mansoni cpg binding protein 0.003 0.0759 0.1374
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.2502 0.4531
Echinococcus multilocularis cpg binding protein 0.003 0.0759 0.0759
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.2929 0.5304
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.5748 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0057 0.0057
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.2545 0.2545
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0194 0.5

Activities

Activity type Activity value Assay description Source Reference
Concentration (ADMET) = 0 ug ml-1 Concentration of the compound in plasma was measured at 2 hrs in mice following po administration of 32 mg/kg ChEMBL. 15293985
Concentration (ADMET) = 0.24 ug ml-1 Concentration of the compound in plasma was measured at 0.5 hrs in mice following po administration of 32 mg/kg ChEMBL. 15293985
Concentration (ADMET) = 0 ug/g tissue Concentration of the compound in brain tissue was measured at 2 hrs in mice following po administration of 32 mg/kg ChEMBL. 15293985
Concentration (ADMET) = 1.15 ug/g tissue Concentration of the compound in brain tissue was measured at 0.5 hrs in mice following po administration of 32 mg/kg ChEMBL. 15293985
IC50 (binding) = 26 nM In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1 ChEMBL. 15293985
IC50 (binding) = 26 nM In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1 ChEMBL. 15293985

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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