Detailed information for compound 1383440

Basic information

Technical information
  • TDR Targets ID: 1383440
  • Name: 3-[(4-chlorophenyl)methoxy]-2-(3,5-dimethylpy razol-1-yl)quinazolin-4-one
  • MW: 380.828 | Formula: C20H17ClN4O2
  • H donors: 0 H acceptors: 2 LogP: 4.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)COn1c(nc2c(c1=O)cccc2)n1nc(cc1C)C
  • InChi: 1S/C20H17ClN4O2/c1-13-11-14(2)24(23-13)20-22-18-6-4-3-5-17(18)19(26)25(20)27-12-15-7-9-16(21)10-8-15/h3-11H,12H2,1-2H3
  • InChiKey: OOASQTUAULDLOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(4-chlorophenyl)methoxy]-2-(3,5-dimethyl-1-pyrazolyl)-4-quinazolinone
  • 3-(4-chlorobenzyl)oxy-2-(3,5-dimethylpyrazol-1-yl)quinazolin-4-one
  • ZINC02373141
  • 3-(4-Chloro-benzyloxy)-2-(3,5-dimethyl-pyrazol-1-yl)-3H-quinazolin-4-one
  • MLS000558055
  • SMR000148771

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) acetyltransferase 0.0175 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.042 0.042
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3949 0.3949
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.03 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.03 0.5
Trypanosoma brucei cytochrome P450, putative 0.0028 0.095 1
Loa Loa (eye worm) cytochrome P450 0.0017 0.03 0.03
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.042 0.0433
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2948 0.2948
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.03 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.042 0.042
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3949 0.3949
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.03 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.03 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.03 0.5
Mycobacterium leprae putative cytochrome p450 0.0017 0.03 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.042 0.042
Brugia malayi RNA binding protein 0.0076 0.3949 0.3949
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.2412 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.03 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.095 0.095
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.03 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.042 0.0433
Loa Loa (eye worm) hypothetical protein 0.0041 0.1778 0.1778
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.095 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.2412 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2948 0.2948
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 1 1
Brugia malayi TAR-binding protein 0.0076 0.3949 0.3949
Brugia malayi Cytochrome P450 family protein 0.0063 0.3131 0.3131
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.03 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.042 0.042
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3949 0.3949
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.042 0.042
Loa Loa (eye worm) CYP4Cod1 0.0028 0.095 0.095
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3949 0.3949
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.042 0.042
Brugia malayi Cytochrome P450 family protein 0.0028 0.095 0.095
Schistosoma mansoni hypothetical protein 0.0017 0.03 0.03
Brugia malayi Latrophilin receptor protein 2 0.0019 0.042 0.042
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.2412 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.03 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2948 0.2948
Loa Loa (eye worm) hypothetical protein 0.006 0.2948 0.2948
Brugia malayi cytochrome P450 0.0017 0.03 0.03
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.03 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1778 0.1778
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.095 1
Schistosoma mansoni cytochrome P450 0.0017 0.03 0.03
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3949 0.3949
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.03 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.3949 0.3949
Schistosoma mansoni hypothetical protein 0.0019 0.042 0.042
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.03 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.2148 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.03 0.031
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.3131 0.3131
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.2148 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.042 0.042
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.03 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3949 0.3949
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.03 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.03 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.095 0.095
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3949 0.3949
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.2412 0.2487
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.03 0.5
Echinococcus multilocularis 0.0017 0.03 0.03
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.2412 0.5
Brugia malayi Cytochrome P450 family protein 0.0017 0.03 0.03
Echinococcus granulosus tar DNA binding protein 0.0076 0.3949 0.4071
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.03 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.095 0.095
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3949 0.3949
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.2148 0.5
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.03 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.03 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1778 0.1778
Echinococcus granulosus GPCR family 2 0.0019 0.042 0.0433
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.095 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3949 0.3949
Loa Loa (eye worm) hypothetical protein 0.0019 0.042 0.042
Echinococcus multilocularis GPCR, family 2 0.0019 0.042 0.042
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.2412 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.03 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.9699 1
Leishmania major cytochrome p450-like protein 0.0028 0.095 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.398107171 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 5.623413252 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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