Detailed information for compound 1367775

Basic information

Technical information
  • TDR Targets ID: 1367775
  • Name: 4,8-dimethyl-1-(phenylmethyl)-3H-1,5-benzodia zepin-2-one
  • MW: 278.348 | Formula: C18H18N2O
  • H donors: 0 H acceptors: 1 LogP: 2.8 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(=N2)C
  • InChi: 1S/C18H18N2O/c1-13-8-9-16-17(10-13)20(18(21)11-14(2)19-16)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
  • InChiKey: KUQWFPDSBDBWKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(benzyl)-4,8-dimethyl-3H-1,5-benzodiazepin-2-one
  • EU-0000949
  • ChemDiv2_000108
  • MLS000114120
  • SMR000091566
  • Oprea1_613697

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
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
Candida albicans MAP kinase-like orf 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
Candida albicans MAP kinase-like orf 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
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
Candida albicans Serine/threonine protein kinase of MAP kinase family 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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma congolense tyrosine protein kinase, putative 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
Trichomonas vaginalis CMGC family protein kinase 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 braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase 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
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, 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
Leishmania donovani mitogen activated protein 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, putative,map kinase, putative 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
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 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:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein 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
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 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
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi mitogen-activated protein kinase 11, 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
Schistosoma japonicum Mitogen-activated protein kinase 3, 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
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative 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
Cryptosporidium hominis 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
Leishmania mexicana mitogen-activated protein kinase 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 esterase/lipase LipP 0.0043 0.133 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4142 0.7451
Brugia malayi beta-lactamase 0.0043 0.133 0.1158
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Echinococcus multilocularis muscleblind protein 1 0.0295 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1396 0.1222
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.133 0.2392
Loa Loa (eye worm) TAR-binding protein 0.0125 0.4142 0.4023
Brugia malayi beta-lactamase family protein 0.0043 0.133 0.1158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1396 0.1287
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1953 0.1851
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4142 0.7451
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.1953 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.133 0.6636
Trypanosoma brucei RNA helicase, putative 0.0163 0.5467 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0199 0.0074
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.133 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1396 0.2512
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.1953 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.133 0.1154
Schistosoma mansoni hypothetical protein 0.0166 0.5558 1
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.4142 0.4026
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.133 0.6636
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4142 0.7451
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1026 0.0844
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1396 0.1226
Echinococcus granulosus muscleblind protein 0.0295 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.133 0.1219
Entamoeba histolytica hypothetical protein 0.0036 0.1061 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1396 0.1287
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1061 0.0948
Echinococcus multilocularis muscleblind protein 0.0295 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.133 0.1219
Schistosoma mansoni cpg binding protein 0.0035 0.1026 0.1846
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0044 0.1332 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1396 0.1287
Brugia malayi MAP kinase sur-1 0.0062 0.1953 0.1794
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1953 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.133 0.1154
Schistosoma mansoni cpg binding protein 0.0037 0.1094 0.1969
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Echinococcus granulosus cpg binding protein 0.0037 0.1094 0.0981
Entamoeba histolytica hypothetical protein 0.0036 0.1061 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.1953 0.1507
Trypanosoma brucei hypothetical protein, conserved 0.0047 0.146 0.0314
Onchocerca volvulus 0.0043 0.133 0.9931
Brugia malayi TAR-binding protein 0.0125 0.4142 0.4026
Brugia malayi CXXC zinc finger family protein 0.0035 0.1026 0.0848
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1953 0.1851
Onchocerca volvulus Ribonuclease H1 homolog 0.0044 0.1332 1
Echinococcus multilocularis ribonuclease H1 0.0044 0.1332 0.1222
Trichomonas vaginalis esterase, putative 0.0043 0.133 0.6636
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.1953 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4142 0.7451
Schistosoma mansoni phosphoglucomutase 0.0044 0.1332 0.2396
Echinococcus granulosus geminin 0.0166 0.5558 0.5502
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.4142 0.4023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1396 0.2512
Leishmania major ribonuclease H1, putative 0.0044 0.1332 0.0034
Onchocerca volvulus 0.0043 0.133 0.9931
Schistosoma mansoni cpg binding protein 0.0037 0.1094 0.1969
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.133 0.6636
Trypanosoma cruzi ribonuclease H1, putative 0.0044 0.1332 0.0034
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0199 0.0074
Schistosoma mansoni hypothetical protein 0.0166 0.5558 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1953 0.179
Mycobacterium ulcerans beta-lactamase 0.0043 0.133 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0047 0.146 0.0314
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2097 1
Schistosoma mansoni phosphoglucomutase 0.0044 0.1332 0.2396
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1061 0.0948
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1953 0.3514
Brugia malayi beta-lactamase family protein 0.0043 0.133 0.1158
Trichomonas vaginalis ribonuclease H1, putative 0.0044 0.1332 0.6648
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2369 0.4262
Schistosoma mansoni phosphoglucomutase 0.0044 0.1332 0.2396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1396 0.1287
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Mycobacterium leprae conserved hypothetical protein 0.0043 0.133 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 0.4142 0.4067
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.1953 0.8123
Brugia malayi hypothetical protein 0.0036 0.1061 0.0885
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4142 0.7451
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.133 0.6636
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1953 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.133 0.6636
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.1953 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1953 1
Entamoeba histolytica hypothetical protein 0.0036 0.1061 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9422 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.133 0.1154
Trypanosoma brucei ingi protein (ORF1) 0.0047 0.146 0.0314
Echinococcus multilocularis cpg binding protein 0.0037 0.1094 0.0981
Brugia malayi RNA binding protein 0.0125 0.4142 0.4026
Onchocerca volvulus 0.0043 0.133 0.9931
Brugia malayi RNase H family protein 0.0044 0.1332 0.116
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.133 0.1158
Entamoeba histolytica hypothetical protein 0.0036 0.1061 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1953 0.1851
Mycobacterium ulcerans hypothetical protein 0.0043 0.133 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1953 1
Mycobacterium ulcerans lipase LipD 0.0043 0.133 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1953 0.1851
Schistosoma mansoni hypothetical protein 0.0036 0.1061 0.191
Treponema pallidum ribonuclease H (rnhA) 0.0044 0.1332 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.133 0.2392
Trypanosoma brucei unspecified product 0.0047 0.146 0.0314
Loa Loa (eye worm) RNA binding protein 0.0125 0.4142 0.4023
Mycobacterium leprae Probable lipase LipE 0.0043 0.133 0.5
Brugia malayi RNase H family protein 0.0044 0.1332 0.116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1396 0.2512
Schistosoma mansoni hypothetical protein 0.0163 0.5467 0.9836
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.1953 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.133 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0126 0.0226
Trypanosoma brucei protein kinase, putative 0.0062 0.1953 0.1507
Toxoplasma gondii ribonuclease HI protein 0.0044 0.1332 0.0028
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0047 0.146 0.0314
Echinococcus multilocularis geminin 0.0166 0.5558 0.5502
Echinococcus granulosus ribonuclease H1 0.0044 0.1332 0.1222
Trypanosoma brucei ribonuclease H1 0.0044 0.1332 0.0005
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1061 0.191
Echinococcus granulosus tar DNA binding protein 0.0125 0.4142 0.4067
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1953 1
Brugia malayi RNase H family protein 0.0044 0.1332 0.116
Trypanosoma cruzi ribonuclease H1, putative 0.0044 0.1332 0.0034
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1953 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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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