Detailed information for compound 218523

Basic information

Technical information
  • TDR Targets ID: 218523
  • Name: 4-(8-methoxy-4-oxo-1H-quinazolin-2-yl)benzoni trile
  • MW: 277.277 | Formula: C16H11N3O2
  • H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1nc(nc2O)c1ccc(cc1)C#N
  • InChi: 1S/C16H11N3O2/c1-21-13-4-2-3-12-14(13)18-15(19-16(12)20)11-7-5-10(9-17)6-8-11/h2-8H,1H3,(H,18,19,20)
  • InChiKey: NRHBAZUXKYNQEX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(8-methoxy-4-oxo-1H-quinazolin-2-yl)benzenecarbonitrile
  • 4-(4-keto-8-methoxy-1H-quinazolin-2-yl)benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus poly (ADP-ribose) polymerase family, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica hypothetical protein 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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative 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
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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative 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
Loa Loa (eye worm) hypothetical protein 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 2-A, putative 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
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
Schistosoma mansoni 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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 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
Brugia malayi WGR domain containing 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 WGR 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 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
Trypanosoma congolense poly(ADP-ribose) polymerase, putative 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
Neospora caninum hypothetical 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

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0235 0.0846
Echinococcus multilocularis serotonin receptor 0.0153 0.2371 0.2287
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.0961 0.3456
Schistosoma mansoni P2X receptor subunit 0.0066 0.0627 0.2256
Echinococcus granulosus WGR domain containing protein 0.0054 0.039 0.0159
Loa Loa (eye worm) hypothetical protein 0.0153 0.2371 1
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0627 0.0524
Loa Loa (eye worm) hypothetical protein 0.005 0.0318 0.1341
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0535 1 1
Schistosoma mansoni P2X receptor subunit 0.0066 0.0627 0.2256
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0499 0.1794
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0627 0.0401
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0182 0.2955 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0182 0.2955 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0499 0.1794
Schistosoma mansoni P2X receptor subunit 0.0066 0.0627 0.2256
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0499 0.0394
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0235 0.0992
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.1218 0.4381
Brugia malayi jmjC domain containing protein 0.0059 0.0499 0.1794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0235 0.0846
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0235 0.0128
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0499 0.1794
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0182 0.2955 0.5
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.1218 0.5
Brugia malayi jmjC domain containing protein 0.0059 0.0499 0.1794
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1218 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0499 0.0394
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0235 0.0846
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0235 0.0128
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1218 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.1218 0.1121
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0182 0.2955 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0627 0.0524
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.2371 0.2187
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.278 1
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0627 0.0524
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0627 0.0401
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0182 0.2955 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0182 0.2955 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0627 0.0401
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0235 0.0846
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0318 0.1144
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.278 0.5
Echinococcus multilocularis serotonin receptor 0.0153 0.2371 0.2287
Loa Loa (eye worm) hypothetical protein 0.0132 0.1952 0.8234
Schistosoma mansoni P2X receptor subunit 0.0066 0.0627 0.2256
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0499 0.027
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0182 0.2955 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0499 0.027
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.039 0.0159
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.278 0.2701
Plasmodium falciparum enoyl-acyl carrier reductase 0.0182 0.2955 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0318 0.1341
Loa Loa (eye worm) hypothetical protein 0.0153 0.2371 1
Trichomonas vaginalis hypothetical protein 0.0182 0.2955 0.5
Brugia malayi WGR domain containing protein 0.0095 0.1218 0.4381
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.278 0.2606
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.1218 0.1006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0318 0.1144
Loa Loa (eye worm) hypothetical protein 0.0095 0.1218 0.5137
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0679 0.2865
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.2371 0.8528
Brugia malayi WGR domain containing protein 0.0174 0.278 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0499 0.2103

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.34 uM Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells ChEMBL. 9857092
IC50 (binding) = 1.34 uM poly(ADP-ribose)polymerase(PARP) inhibition ChEMBL. 11689065
IC50 (binding) = 1.34 uM Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells ChEMBL. 9857092

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.