Detailed information for compound 1313899

Basic information

Technical information
  • TDR Targets ID: 1313899
  • Name: 6,7-dimethoxy-2-[[methyl-[(4-methylsulfanylph enyl)methyl]amino]methyl]-1H-quinazolin-4-one
  • MW: 385.48 | Formula: C20H23N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(CN(Cc3ccc(cc3)SC)C)nc(c2cc1OC)O
  • InChi: 1S/C20H23N3O3S/c1-23(11-13-5-7-14(27-4)8-6-13)12-19-21-16-10-18(26-3)17(25-2)9-15(16)20(24)22-19/h5-10H,11-12H2,1-4H3,(H,21,22,24)
  • InChiKey: NOXRCTUMYLNFLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6,7-dimethoxy-2-[[methyl-[[4-(methylthio)phenyl]methyl]amino]methyl]-1H-quinazolin-4-one
  • 6,7-dimethoxy-2-[[methyl-[4-(methylthio)benzyl]amino]methyl]-1H-quinazolin-4-one
  • MLS000773862
  • SMR000364636
  • T5351069

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2819 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0249 0.013
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3294 0.0813
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0086 0.2819 0.2732
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0087 0.2865 0.2683
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0098 0.3294 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0086 0.2819 0.1189
Echinococcus multilocularis voltage gated potassium channel 0.0029 0.0542 0.0301
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0086 0.2819 0.1189
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0083 0.27 0.2514
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0086 0.2819 0.2636
Brugia malayi ABC transporter 0.0086 0.2819 0.2636
Schistosoma mansoni voltage-gated potassium channel 0.0029 0.0542 0.0427
Echinococcus granulosus ATP binding cassette sub family B 0.0083 0.27 0.2514
Schistosoma mansoni multidrug resistance protein 0.0086 0.2819 0.2732
Brugia malayi ABC transporter family protein 0.0086 0.2819 0.2636
Giardia lamblia Hypothetical protein 0.0083 0.27 0.5887
Echinococcus multilocularis multidrug resistance protein 1 0.0184 0.6706 0.6622
Schistosoma mansoni voltage-gated potassium channel 0.0029 0.0542 0.0427
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1851 0.1752
Toxoplasma gondii ABC transporter family protein 0.0086 0.2819 0.1189
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.239 0.2196
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0029 0.0542 0.0301
Giardia lamblia Multidrug resistance-associated protein 1 0.0098 0.3294 1
Brugia malayi ABC transporter family protein 0.0086 0.2819 0.2636
Brugia malayi P-glycoprotein-like protein 0.0086 0.2819 0.2636
Brugia malayi ABC transporter transmembrane region family protein 0.0086 0.2819 0.2636
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2819 0.2636
Entamoeba histolytica hypothetical protein 0.0098 0.3294 0.0813
Loa Loa (eye worm) ABC transporter 0.0086 0.2819 0.2819
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0086 0.2819 0.5
Schistosoma mansoni multidrug resistance protein 0.0098 0.3294 0.3212
Loa Loa (eye worm) ABC transporter 0.0086 0.2819 0.2819
Leishmania major p-glycoprotein e 0.0098 0.3294 0.1771
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0086 0.2819 0.6711
Schistosoma mansoni multidrug resistance protein 0.0098 0.3294 0.3212
Entamoeba histolytica multidrug resistance protein, putative 0.0098 0.3294 0.0813
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1851 0.1643
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0029 0.0542 0.0301
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.3104 0.302
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1851 0.1643
Brugia malayi ABC transporter transmembrane region family protein 0.0098 0.3294 0.3123
Schistosoma mansoni multidrug resistance protein 0.0098 0.3294 0.3212
Echinococcus multilocularis multidrug resistance associated protein 7 0.0098 0.3294 0.3123
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0086 0.2811 0.2811
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.239 0.2196
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0098 0.3294 0.1771
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1851 0.1643
Echinococcus granulosus sodium channel protein 0.0087 0.2865 0.2683
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0098 0.3294 0.3294
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.27 0.2514
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1851 0.1643
Echinococcus multilocularis multidrug resistance associated protein 1 0.0098 0.3294 0.3123
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0086 0.2819 0.6711
Trypanosoma brucei p-glycoprotein 0.0098 0.3294 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.27 0.27
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0087 0.2865 0.1245
Echinococcus multilocularis 0.0086 0.2819 0.2636
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0086 0.2811 0.2628
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0249 0.013
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2819 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1851 0.1643
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0086 0.2819 0.1189
Loa Loa (eye worm) hypothetical protein 0.0184 0.6724 0.6724
Brugia malayi hypothetical protein 0.0086 0.2819 0.2636
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1851 0.1851
Echinococcus granulosus multidrug resistance protein 1 0.0184 0.6706 0.6622
Loa Loa (eye worm) hypothetical protein 0.0029 0.0542 0.0542
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3294 0.0813
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.3104 0.302
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0083 0.27 0.2514
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0021 0.0249 0.0249
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0083 0.27 0.2514
Schistosoma mansoni multidrug resistance protein 0.0098 0.3294 0.3212
Loa Loa (eye worm) hypothetical protein 0.0075 0.2389 0.2389
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0098 0.3294 0.1771
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0086 0.2819 0.1189
Brugia malayi multidrug resistance related protein 1 0.0098 0.3294 0.3123
Entamoeba histolytica P-glycoprotein 6, putative 0.0086 0.2819 0.0163
Giardia lamblia MRP-like ABC transporter 0.0098 0.3294 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0086 0.2811 0.2628
Loa Loa (eye worm) hypothetical protein 0.0184 0.6724 0.6724
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0098 0.3294 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0086 0.2819 0.5
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0083 0.27 0.2612
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1851 0.1643
Schistosoma mansoni voltage-gated potassium channel 0.0021 0.0249 0.013
Giardia lamblia Multidrug resistance-associated protein Mrp2 0.0083 0.27 0.5887
Brugia malayi ABC transporter family protein 0.0086 0.2819 0.2636
Loa Loa (eye worm) hypothetical protein 0.0098 0.3294 0.3294
Loa Loa (eye worm) hypothetical protein 0.0095 0.3175 0.3175
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0086 0.2819 0.6711
Brugia malayi ABC transporter transmembrane region family protein 0.0083 0.27 0.2514
Toxoplasma gondii hypothetical protein 0.0184 0.6724 0.5979
Loa Loa (eye worm) hypothetical protein 0.0098 0.3294 0.3294
Schistosoma mansoni multidrug resistance protein 0.0083 0.27 0.2612
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0086 0.2819 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0098 0.3294 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0098 0.3294 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0086 0.2819 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.6724 0.6724
Trypanosoma brucei multidrug resistance protein E 0.0098 0.3294 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0086 0.2811 0.2628
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0021 0.0249 0.013
Brugia malayi MAP kinase sur-1 0.0062 0.1851 0.1643
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0264 0.9881 0.9878
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0086 0.2819 0.1189
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2819 0.2636
Brugia malayi ABC transporter 0.0083 0.27 0.2514
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0098 0.3294 0.1771
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0086 0.2819 0.1189
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2819 0.2636
Trypanosoma cruzi multidrug resistance protein E, putative 0.0098 0.3294 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3294 0.0813
Echinococcus multilocularis ATP binding cassette sub family B 0.0086 0.2819 0.2636
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0184 0.6706 0.6622
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0184 0.6724 0.6724
Giardia lamblia Multidrug resistance-associated protein 1 0.0095 0.3175 0.9176
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0029 0.0542 0.0301
Schistosoma mansoni smdr1 0.0086 0.2819 0.2732
Loa Loa (eye worm) hypothetical protein 0.0264 0.9881 0.9881
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0086 0.2819 0.1189
Echinococcus granulosus multidrug resistance associated protein 1 0.0098 0.3294 0.3123
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1851 0.1643
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0086 0.2819 0.6711
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0021 0.0249 0.013
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0086 0.2819 0.1189
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0086 0.2819 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0249 0.0249
Entamoeba histolytica P-glycoprotein 6, putative 0.0086 0.2819 0.0163
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0021 0.0249 0.0249
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0086 0.2819 0.1189
Echinococcus granulosus ATP binding cassette sub family B 0.0086 0.2819 0.2636
Toxoplasma gondii ABC transporter, putative 0.0086 0.2819 0.1189
Echinococcus multilocularis ATP binding cassette sub family B 0.0264 0.9881 0.9878
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0086 0.2819 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1851 0.1643
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0086 0.2819 0.5
Leishmania major pentamidine resistance protein 1 0.0098 0.3294 0.1771
Leishmania major ABC-thiol transporter 0.0098 0.3294 0.1771
Loa Loa (eye worm) hypothetical protein 0.0086 0.2819 0.2819
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0086 0.2819 0.2636
Giardia lamblia ABC transporter, putative 0.0098 0.3294 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0098 0.3294 0.3123
Echinococcus multilocularis sodium channel protein 0.0087 0.2865 0.2683
Loa Loa (eye worm) ABC transporter 0.0086 0.2819 0.2819
Entamoeba histolytica ATP-binding cassette protein, putative 0.0098 0.3294 0.0813
Entamoeba histolytica ABC transporter, putative 0.0098 0.3294 0.0813
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0021 0.0249 0.013
Echinococcus granulosus multidrug resistance protein 1 0.0184 0.6706 0.6622
Echinococcus granulosus voltage gated potassium channel 0.0029 0.0542 0.0301
Echinococcus granulosus ATP binding cassette sub family B 0.0086 0.2819 0.2636
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0098 0.3294 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0098 0.3294 0.1771
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0098 0.3294 0.1771

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.526 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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