Detailed information for compound 1313946

Basic information

Technical information
  • TDR Targets ID: 1313946
  • Name: 3-(3-hydroxyphenyl)-2-(phenylmethyl)quinazoli n-4-one
  • MW: 328.364 | Formula: C21H16N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.67 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)n1c(Cc2ccccc2)nc2c(c1=O)cccc2
  • InChi: 1S/C21H16N2O2/c24-17-10-6-9-16(14-17)23-20(13-15-7-2-1-3-8-15)22-19-12-5-4-11-18(19)21(23)25/h1-12,14,24H,13H2
  • InChiKey: HRUINIRLCYCNOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3-hydroxyphenyl)-2-(phenylmethyl)-4-quinazolinone
  • 2-(benzyl)-3-(3-hydroxyphenyl)quinazolin-4-one
  • STK285619
  • ZINC00110592
  • Oprea1_519704
  • 2-Benzyl-3-(3-hydroxy-phenyl)-3H-quinazolin-4-one
  • BAS 03020916
  • MLS000715614
  • SMR000275593
  • AJ-292/14559021

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum glutathione reductase 0.0039 0.0037 1
Trichomonas vaginalis esterase, putative 0.004 0.0039 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0029 0.0018 0.0501
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0021 0.3631
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0011 0.0007
Trypanosoma brucei trypanothione reductase 0.0039 0.0037 0.1877
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0039 0.0508
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0029 0.0018 0.0501
Leishmania major hypothetical protein, conserved 0.003 0.0021 0.0746
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Brugia malayi hypothetical protein 0.003 0.0021 0.002
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0039 0.0508
Brugia malayi cytochrome P450 0.0029 0.0018 0.0017
Brugia malayi T-complex protein 1, beta subunit 0.0025 0.0011 0.001
Mycobacterium tuberculosis Conserved protein 0.004 0.0039 0.0508
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0037 0.9138
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0021 0.3974
Trypanosoma brucei cytochrome P450, putative 0.0099 0.0149 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0018 0.0018
Echinococcus multilocularis 0.0029 0.0018 0.0014
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0011 0.0007
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0021 0.0746
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0006 0.0006
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0039 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0064 0.0063
Brugia malayi glutathione reductase 0.0039 0.0037 0.0036
Mycobacterium tuberculosis Conserved protein 0.004 0.0039 0.0508
Schistosoma mansoni hypothetical protein 0.0037 0.0033 0.0029
Mycobacterium ulcerans beta-lactamase 0.004 0.0039 0.1635
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0039 0.1635
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0021 0.0746
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0039 0.2054
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.003 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0076 0.0106 0.0106
Leishmania major cytochrome p450-like protein 0.0029 0.0018 0.0501
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0039 0.1635
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0099 0.0149 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0096 0.0096
Brugia malayi Thioredoxin reductase 0.0039 0.0037 0.0036
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0039 0.2054
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0232 0.0232
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0036 0.0033
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0039 0.0508
Loa Loa (eye worm) T-complex protein 1 0.0025 0.0011 0.0011
Trypanosoma cruzi cytochrome P450, putative 0.0099 0.0149 1
Echinococcus granulosus cytochrome P450 2K1 0.0029 0.0018 0.0014
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0029 0.0018 0.0501
Mycobacterium ulcerans lipase LipD 0.004 0.0039 0.1635
Loa Loa (eye worm) cytochrome P450 family protein 0.0099 0.0149 0.0149
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0064 0.0063
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0033 0.0031
Leishmania major cytochrome p450-like protein 0.0029 0.0018 0.0501
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0039 0.0508
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.001 0.0006
Toxoplasma gondii thioredoxin reductase 0.0039 0.0037 0.9138
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0039 0.0039
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.0129 0.8586
Plasmodium vivax glutathione reductase, putative 0.0039 0.0037 0.9138
Brugia malayi beta-lactamase 0.004 0.0039 0.0038
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Plasmodium vivax hypothetical protein, conserved 0.004 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0064 0.0064
Mycobacterium tuberculosis Probable reductase 0.0089 0.0129 0.2632
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0025 0.0011 0.0007
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0021 0.3631
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0039 0.0508
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.0129 0.2632
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0257 0.044 1
Brugia malayi MH2 domain containing protein 0.0144 0.0232 0.0231
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0037 0.0037
Mycobacterium tuberculosis Conserved protein 0.004 0.0039 0.0508
Toxoplasma gondii ABC1 family protein 0.004 0.0039 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0021 0.0746
Mycobacterium leprae Probable lipase LipE 0.004 0.0039 0.1656
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.0147 0.3066
Brugia malayi Cytochrome P450 family protein 0.0029 0.0018 0.0017
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.0129 0.2632
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.0037 0.1877
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.001 0.0006
Leishmania major hypothetical protein, conserved 0.004 0.0039 0.2054
Brugia malayi Cytochrome P450 family protein 0.0099 0.0149 0.0148
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.0147 0.3066
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0025 0.0011 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.0129 0.2632
Loa Loa (eye worm) hypothetical protein 0.0037 0.0033 0.0033
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.001 0.0006
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.0147 0.3066
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0038 0.0034
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0039 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.0039 0.1656
Brugia malayi beta-lactamase family protein 0.004 0.0039 0.0038
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0025 0.0011 0.0007
Brugia malayi Bromodomain containing protein 0.0041 0.0041 0.004
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.0129 0.2632
Leishmania major trypanothione reductase 0.0039 0.0037 0.1877
Loa Loa (eye worm) hypothetical protein 0.0044 0.0046 0.0046
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0039 0.0038
Brugia malayi Cytochrome P450 family protein 0.0029 0.0018 0.0017
Brugia malayi PHD-finger family protein 0.0027 0.0014 0.0013
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0039 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0039 0.0035
Loa Loa (eye worm) cytochrome P450 0.0029 0.0018 0.0018
Mycobacterium ulcerans hypothetical protein 0.004 0.0039 0.1635
Loa Loa (eye worm) CYP4Cod1 0.0099 0.0149 0.0149
Loa Loa (eye worm) beta-lactamase 0.004 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0064 0.0064
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.0147 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0039 0.0035
Plasmodium falciparum thioredoxin reductase 0.0039 0.0037 1
Leishmania major cytochrome p450-like protein 0.0099 0.0149 1
Brugia malayi beta-lactamase family protein 0.004 0.0039 0.0038
Schistosoma mansoni bromodomain containing protein 0.0068 0.0091 0.0087
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0039 0.0508
Loa Loa (eye worm) hypothetical protein 0.0046 0.005 0.005
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0021 0.3974
Schistosoma mansoni cytochrome P450 0.0029 0.0018 0.0014
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0084 0.008
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0036 0.0033
Toxoplasma gondii cytochrome p450 superfamily protein 0.0029 0.0018 0.2439
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0039 0.0035
Giardia lamblia Ceramide glucosyltransferase 0.2458 0.4514 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0039 0.0039
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0029 0.0018 0.0501
Loa Loa (eye worm) glutathione reductase 0.0039 0.0037 0.0037
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0232 0.0232
Brugia malayi Bromodomain containing protein 0.0081 0.0114 0.0113
Loa Loa (eye worm) cytochrome P450 family protein 0.0099 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0041 0.0041 0.0041
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0037 0.045
Trypanosoma cruzi cytochrome P450, putative 0.0099 0.0149 1
Schistosoma mansoni hypothetical protein 0.0029 0.0018 0.0014
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0029 0.0018 0.0501
Schistosoma mansoni hypothetical protein 0.0022 0.0006 0.0002
Brugia malayi T-complex protein 1, beta subunit 0.0025 0.0011 0.001
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.0129 0.2632
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0038 0.0034
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0039 0.0508
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0039 0.2054
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0039 0.0035
Brugia malayi Cytochrome P450 family protein 0.0099 0.0149 0.0148
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0025 0.0011 0.0007
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0084 0.008
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0039 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) >= 16 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 incubated for 16 to 20 hrs by microdilution method ChEMBL. 27088777
Potency (functional) 2.9935 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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