Detailed information for compound 60186

Basic information

Technical information
  • TDR Targets ID: 60186
  • Name: 2-(2-Oxo-2-(4-pyridyl)ethyl)-3-o-chlorophenyl -4(3H)-quinazolinone
  • MW: 375.808 | Formula: C21H14ClN3O2
  • H donors: 0 H acceptors: 3 LogP: 3.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccncc1)Cc1nc2ccccc2c(=O)n1c1ccccc1Cl
  • InChi: 1S/C21H14ClN3O2/c22-16-6-2-4-8-18(16)25-20(13-19(26)14-9-11-23-12-10-14)24-17-7-3-1-5-15(17)21(25)27/h1-12H,13H2
  • InChiKey: MIIHIYMYKNAPCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-chlorophenyl)-2-(2-oxo-2-pyridin-4-ylethyl)quinazolin-4-one
  • 3-(2-chlorophenyl)-2-[2-oxo-2-(4-pyridyl)ethyl]quinazolin-4-one
  • 3-(2-chlorophenyl)-2-[2-oxo-2-(4-pyridyl)ethyl]-4-quinazolinone
  • 3-(2-chlorophenyl)-2-(2-oxo-2-pyridin-4-yl-ethyl)quinazolin-4-one
  • 3-(2-chlorophenyl)-2-[2-keto-2-(4-pyridyl)ethyl]quinazolin-4-one
  • 3-(2-Chlorophenyl)-2-(2-oxo-2-(4-pyridinyl)ethyl)-4(3H)-quinazolinone
  • 4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-(2-oxo-2-(4-pyridinyl)ethyl)-
  • 4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-(2-oxo-2-(4-pyridinyl)lethyl)-
  • 73283-23-5
  • AIDS-134490
  • AIDS134490
  • BRN 3566636
  • NCI60_010852
  • NSC632911

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis RNA directed DNA polymerase 0.0943 0.5632 0.5609
Brugia malayi Protein kinase c protein 2 0.1183 0.766 1
Echinococcus multilocularis serine threonine protein kinase 0.126 0.8309 0.83
Entamoeba histolytica protein kinase, putative 0.0283 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0886 0.5146 0.7007
Schistosoma mansoni serine/threonine protein kinase 0.146 1 1
Loa Loa (eye worm) hypothetical protein 0.0686 0.3455 0.4681
Loa Loa (eye worm) hypothetical protein 0.1144 0.7323 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0283 0.0052 0.5
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0943 0.5632 0.5609
Schistosoma mansoni atypical protein kinase C 0.0483 0.1743 0.17
Loa Loa (eye worm) hypothetical protein 0.0686 0.3455 0.4681
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Echinococcus multilocularis protein kinase c iota type 0.0483 0.1743 0.17
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Echinococcus multilocularis protein kinase c epsilon type 0.0722 0.3763 0.3731
Brugia malayi protein kinase C II. 0.0722 0.3763 0.4878
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0983 0.5969 0.8138
Entamoeba histolytica protein kinase, putative 0.0283 0.0052 0.5
Entamoeba histolytica protein kinase, putative 0.0283 0.0052 0.5
Echinococcus granulosus protein kinase c iota type 0.0483 0.1743 0.17
Echinococcus multilocularis serine:threonine protein kinase N2 0.0488 0.1786 0.1744
Loa Loa (eye worm) hypothetical protein 0.0686 0.3455 0.4681
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Schistosoma mansoni serine/threonine protein kinase 0.0722 0.3763 0.3731
Echinococcus granulosus protein kinase C gamma type 0.126 0.8309 0.83
Entamoeba histolytica protein kinase, putative 0.0283 0.0052 0.5
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Echinococcus granulosus RNA directed DNA polymerase 0.0943 0.5632 0.5609
Toxoplasma gondii AGC kinase 0.0283 0.0052 0.5
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0722 0.3763 0.5104
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Schistosoma mansoni serine/threonine protein kinase 0.146 1 1
Loa Loa (eye worm) hypothetical protein 0.0969 0.5847 0.797
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.146 1 1
Loa Loa (eye worm) hypothetical protein 0.0943 0.5632 0.7674
Echinococcus granulosus protein kinase c epsilon type 0.0722 0.3763 0.3731
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Onchocerca volvulus 0.0686 0.3455 0.5
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1
Trichomonas vaginalis AGC family protein kinase 0.0283 0.0052 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Anticonvulsant activity was determined in maximal electroshock seizure test 0.5 h after administration of 300 mg/kg; + denotes active at 300 mg/kg (1/1) ChEMBL. 2296016
Activity (functional) 0 Anticonvulsant activity was determined in maximal electroshock seizure test 4.0 h after administration of 100 mg/kg; ++ denotes active at 100 mg/kg (1/1) ChEMBL. 2296016
Activity (functional) + 0 Anticonvulsant activity was determined in Subcutaneous metrazole (scMet) test 0.5 h after administration of 30 mg/kg; +++ denotes active at 30 mg/kg(1/1) ChEMBL. 2296016
Activity (functional) 0 scMet test was conducted by administration of convulsant dose (CD97) of pentylenetetrazol (85 mg/kg in mice) after 4.0h,toxicity at a dose of 100 mg/kg; + active at 100 mg/kg (1/1) ChEMBL. 2296016
Activity (ADMET) NT 0 Rotorod test was used to evaluate neurotoxicity in mice. Toxicity values are reported after 0.5 h; - denotes no activity or toxicity observed at 300 mg/kg. ChEMBL. 2296016
Activity (ADMET) NT 0 Rotorod test was used to evaluate neurotoxicity in mice. Toxicity values are reported after 4.0 h toxicity at 300 mg/kg; - denotes no activity or toxicity observed at 300 mg/kg. ChEMBL. 2296016
ED50 (functional) = 1.44 mg kg-1 Anticonvulsant activity was determined by injecting perorally in rats. MES test was performed ChEMBL. 2296016
ED50 (functional) = 2.53 mg kg-1 Anticonvulsant activity was determined by injecting perorally in mice.(scMet) test was conducted ChEMBL. 2296016
ED50 (functional) = 2.53 mg kg-1 Anticonvulsant activity was determined by injecting perorally in mice.(scMet) test was conducted ChEMBL. 2296016
ED50 (functional) = 3.09 mg kg-1 Anticonvulsant activity was determined by injecting perorally in rats. (scMet) test was conducted ChEMBL. 2296016
ED50 (functional) = 14.1 mg kg-1 Anticonvulsant activity was determined by injecting perorally in mice. MES test was performed ChEMBL. 2296016
ED50 (functional) = 14.1 mg kg-1 Anticonvulsant activity was determined by injecting perorally in mice. MES test was performed ChEMBL. 2296016
ED50 (ADMET) = 14.5 mg kg-1 Subcutaneous metrazole (scMet) test was conducted after Injecting intraperitoneally at the time of peak anticonvulsant in phase II test ChEMBL. 2296016
ED50 (ADMET) = 14.5 mg kg-1 Subcutaneous metrazole (scMet) test was conducted after Injecting intraperitoneally at the time of peak anticonvulsant in phase II test ChEMBL. 2296016
ED50 (ADMET) = 196 mg kg-1 MES test was performed after Injecting intraperitoneally at the time of peak anticonvulsant effect in phase II test ChEMBL. 2296016
ED50 (ADMET) = 196 mg kg-1 MES test was performed after Injecting intraperitoneally at the time of peak anticonvulsant effect in phase II test ChEMBL. 2296016
GI50 (functional) -4.425 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
HD50 (functional) = 1181 mg kg-1 Dose Injected intraperitoneally that causes loss of righting reflex in mice was reported as hypnotic dose (HD). ChEMBL. 2296016
HD50 (functional) = 1181 mg kg-1 Dose Injected intraperitoneally that causes loss of righting reflex in mice was reported as hypnotic dose (HD). ChEMBL. 2296016
LD50 (ADMET) > 3000 mg kg-1 Dose Injected intraperitoneally that causes death 50% of the mice within 24 h was reported as lethal dose 50 (LD50). ChEMBL. 2296016
LD50 (ADMET) > 3000 mg kg-1 Dose Injected intraperitoneally that causes death 50% of the mice within 24 h was reported as lethal dose 50 (LD50). ChEMBL. 2296016
PI (functional) = 0.94 Protective index is the ratio of TD50 and ED50 values obtained in the subcutaneous metrazole (scMet) test. ChEMBL. 2296016
PI (functional) = 1.3 Protective index is the ratio of TD50 and ED50 values obtained in the maximal electroshock seizure (MES) test. ChEMBL. 2296016
PI (functional) = 2 Protective index is the ratio of TD50 and ED50 values obtained in the maximal electroshock seizure (MES) test. ChEMBL. 2296016
PI (functional) = 7.5 Protective index is the ratio of TD50 and ED50 values obtained in the subcutaneous metrazole (scMet) test. ChEMBL. 2296016
PI (functional) = 18 Protective index is the ratio of TD50 and ED50 values obtained in the subcutaneous metrazole (scMet) test. ChEMBL. 2296016
TD50 (ADMET) = 2.91 mg kg-1 Neurotoxicity was determined by injecting perorally in rats ChEMBL. 2296016
TD50 (ADMET) = 16 mg kg-1 Neurotoxicity was determined by injecting perorally in mice. Median toxic dose was measured ChEMBL. 2296016
TD50 (ADMET) = 16 mg kg-1 Neurotoxicity was determined by injecting perorally in mice. Median toxic dose was measured ChEMBL. 2296016
TD50 (ADMET) = 262 mg kg-1 Median toxic dose was measured at time of peak neurologic deficit. ChEMBL. 2296016
TD50 (ADMET) = 262 mg kg-1 Median toxic dose was measured at time of peak neurologic deficit. ChEMBL. 2296016
TPE (functional) = 0.5 Anticonvulsant activity was determined by injecting perorally in mice. Time taken to reach peak toxicity was reported. ChEMBL. 2296016
TPE (functional) = 1 Anticonvulsant activity was determined by injecting perorally in mice. Time taken to reach peak activity was reported. ChEMBL. 2296016
TPE (functional) = 2.5 hr Time taken to reach peak activity was reported. ChEMBL. 2296016
TPE (ADMET) = 2.5 hr Time taken to reach peak toxicity was reported. ChEMBL. 2296016
TPE (functional) = 4 hr Anticonvulsant activity was determined by injecting perorally in rats. Time taken to reach peak activity was reported. ChEMBL. 2296016
TPE (ADMET) = 4 hr Anticonvulsant activity was determined by injecting perorally in rats. Time taken to reach peak toxicity was reported. ChEMBL. 2296016

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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