Detailed information for compound 1411572

Basic information

Technical information
  • TDR Targets ID: 1411572
  • Name: 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sul fonyl-methylamino]-N-[(3-methoxyphenyl)methyl ]acetamide
  • MW: 460.503 | Formula: C21H24N4O6S
  • H donors: 1 H acceptors: 5 LogP: 0.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)CN(S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)C
  • InChi: 1S/C21H24N4O6S/c1-23(13-19(26)22-12-14-6-5-7-15(10-14)31-4)32(29,30)16-8-9-18-17(11-16)20(27)25(3)21(28)24(18)2/h5-11H,12-13H2,1-4H3,(H,22,26)
  • InChiKey: CXHRGEQULWJBLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(1,3-dimethyl-2,4-dioxo-quinazolin-6-yl)sulfonyl-methyl-amino]-N-[(3-methoxyphenyl)methyl]acetamide
  • 2-[(1,3-dimethyl-2,4-dioxo-6-quinazolinyl)sulfonyl-methylamino]-N-[(3-methoxyphenyl)methyl]acetamide
  • 2-[(2,4-diketo-1,3-dimethyl-quinazolin-6-yl)sulfonyl-methyl-amino]-N-(3-methoxybenzyl)acetamide
  • 2-[(1,3-dimethyl-2,4-dioxo-quinazolin-6-yl)sulfonyl-methyl-amino]-N-[(3-methoxyphenyl)methyl]ethanamide
  • NCGC00110458-01
  • C597-0637

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Onchocerca volvulus 0.0136 0.3961 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0136 0.3961 0.8081
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0158 0.4901 1
Toxoplasma gondii cathepsin B 0.0069 0.1072 0.2707
Trypanosoma cruzi cysteine peptidase, putative 0.0044 0.001 0.0021
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.001 0.0021
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0136 0.3961 0.8081
Plasmodium vivax vivapain-2 0.0136 0.3961 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0044 0.001 0.0021
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.1224 0.2497
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.2094 0.5288
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Plasmodium vivax unspecified product 0.0044 0.001 0.0026
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0158 0.4901 1
Onchocerca volvulus 0.0136 0.3961 1
Brugia malayi cathepsin L-like precursor 0.0093 0.2094 0.4273
Plasmodium vivax vivapain-2 0.0136 0.3961 1
Brugia malayi Papain family cysteine protease containing protein 0.0072 0.1224 0.2497
Loa Loa (eye worm) hypothetical protein 0.0093 0.2094 0.4273
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0136 0.3961 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.1224 0.2497
Schistosoma mansoni cathepsin F (C01 family) 0.0093 0.2094 0.4273
Trypanosoma cruzi cysteine peptidase, putative 0.0072 0.1224 0.2497
Plasmodium vivax vivapain-3 0.0072 0.1224 0.3089
Loa Loa (eye worm) cysteine protease 0.0136 0.3961 0.8081
Onchocerca volvulus 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.2094 0.5288
Echinococcus multilocularis cathepsin L cysteine protease 0.0136 0.3961 0.8081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0136 0.3961 0.8081
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Onchocerca volvulus 0.0093 0.2094 0.5288
Loa Loa (eye worm) hypothetical protein 0.0044 0.001 0.0021
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Echinococcus multilocularis cathepsin b 0.0158 0.4901 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Trypanosoma cruzi cruzipain precursor, putative 0.0136 0.3961 0.8081
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma cruzi cysteine peptidase, putative 0.0136 0.3961 0.8081
Giardia lamblia Cathepsin B precursor 0.0069 0.1072 0.5
Echinococcus granulosus cathepsin L cysteine proteinase 0.0136 0.3961 0.8081
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Onchocerca volvulus 0.0136 0.3961 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0136 0.3961 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0136 0.3961 0.8081
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0072 0.1224 0.2497
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0069 0.1072 0.2707
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Echinococcus granulosus cathepsin l1 0.0093 0.2094 0.4273
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Brugia malayi Cathepsin L-like precursor 0.0093 0.2094 0.4273
Loa Loa (eye worm) hypothetical protein 0.0158 0.4901 1
Trypanosoma cruzi cysteine peptidase, putative 0.0136 0.3961 0.8081
Brugia malayi cathepsin F-like cysteine proteinase 0.0044 0.001 0.0021
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0136 0.3961 1
Schistosoma mansoni cathepsin s 0.0044 0.001 0.0021
Echinococcus granulosus cathepsin b 0.0158 0.4901 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0158 0.4901 1
Trypanosoma cruzi cysteine proteinase, putative 0.0072 0.1224 0.2497
Onchocerca volvulus 0.0136 0.3961 1
Echinococcus multilocularis cathepsin b 0.0158 0.4901 1
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Echinococcus granulosus cathepsin L cysteine protease 0.0072 0.1224 0.2497
Giardia lamblia Cathepsin B precursor 0.0069 0.1072 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.0069 0.1072 0.2707
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Toxoplasma gondii cathepsin CPL 0.0136 0.3961 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2094 0.4273
Plasmodium vivax unspecified product 0.0072 0.1224 0.3089
Trypanosoma cruzi cysteine proteinase, putative 0.0072 0.1224 0.2497
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0093 0.2094 0.4273
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2094 0.4273
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0136 0.3961 1
Onchocerca volvulus 0.0136 0.3961 1
Onchocerca volvulus Cathepsin L homolog 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Onchocerca volvulus 0.0136 0.3961 1
Echinococcus multilocularis cysteine protease 0.0136 0.3961 0.8081
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.001 0.0021
Echinococcus multilocularis cathepsin L 0.0072 0.1224 0.2497
Loa Loa (eye worm) hypothetical protein 0.0136 0.3961 0.8081
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0044 0.001 0.0021
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0136 0.3961 0.8081
Onchocerca volvulus Cathepsin F homolog 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Leishmania major cathepsin L-like protease 0.0136 0.3961 1
Brugia malayi Papain family cysteine protease containing protein 0.0136 0.3961 0.8081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Plasmodium vivax vivapain-1 0.0072 0.1224 0.3089
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0072 0.1224 0.3089
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0072 0.1224 0.3089
Trypanosoma cruzi cysteine peptidase, putative 0.0136 0.3961 0.8081
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Schistosoma mansoni cathepsin F (C01 family) 0.0136 0.3961 0.8081
Echinococcus granulosus cysteine protease 0.0072 0.1224 0.2497
Onchocerca volvulus Cathepsin L homolog 0.0136 0.3961 1
Entamoeba histolytica cysteine proteinase, putative 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0136 0.3961 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) fibroinase 0.0136 0.3961 0.8081
Trypanosoma cruzi cruzipain precursor, putative 0.0044 0.001 0.0021
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Brugia malayi Cathepsin L-like precursor 0.0093 0.2094 0.4273
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.3961 1
Schistosoma mansoni cathepsin F (C01 family) 0.0136 0.3961 0.8081
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0072 0.1224 0.3089
Giardia lamblia Cathepsin B precursor 0.0069 0.1072 0.5
Loa Loa (eye worm) cathepsin B 0.0069 0.1072 0.2187
Trypanosoma cruzi cysteine peptidase, putative 0.0136 0.3961 0.8081
Brugia malayi Cathepsin L-like precursor 0.0044 0.001 0.0021
Leishmania major cysteine peptidase A (CPA) 0.0136 0.3961 1
Brugia malayi Papain family cysteine protease containing protein 0.0072 0.1224 0.2497
Brugia malayi Cathepsin L-like precursor 0.0136 0.3961 0.8081
Entamoeba histolytica cysteine proteinase, putative 0.0136 0.3961 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0093 0.2094 0.4273
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0136 0.3961 0.8081
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0069 0.1072 0.2187
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.1224 0.2497
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0069 0.1072 0.2707
Echinococcus multilocularis cysteine protease 0.0136 0.3961 0.8081
Loa Loa (eye worm) ctsf protein 0.0136 0.3961 0.8081
Entamoeba histolytica cysteine protease, putative 0.0136 0.3961 1
Entamoeba histolytica cysteine proteinase, putative 0.0093 0.2094 0.3182
Trypanosoma cruzi cysteine protease, putative 0.0072 0.1224 0.2497
Echinococcus granulosus cathepsin b 0.0158 0.4901 1
Echinococcus granulosus cathepsin L 0.0072 0.1224 0.2497
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.4901 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0136 0.3961 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.4901 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.4901 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0069 0.1072 0.2187
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0136 0.3961 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0072 0.1224 0.3089
Echinococcus granulosus cathepsin l1 0.0136 0.3961 0.8081

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0208 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) = 3.1623 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 13.1154 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 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) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.