Detailed information for compound 1584252

Basic information

Technical information
  • TDR Targets ID: 1584252
  • Name: 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-y l]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methyl acetamide
  • MW: 471.592 | Formula: C23H25N3O4S2
  • H donors: 0 H acceptors: 4 LogP: 3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCS(=O)(=O)C1)C(=O)CSc1nc2ccccc2c(=O)n1c1cccc(c1C)C
  • InChi: 1S/C23H25N3O4S2/c1-15-7-6-10-20(16(15)2)26-22(28)18-8-4-5-9-19(18)24-23(26)31-13-21(27)25(3)17-11-12-32(29,30)14-17/h4-10,17H,11-14H2,1-3H3
  • InChiKey: XBOYVLKVSRNCGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-(2,3-dimethylphenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-acetamide
  • 2-[[3-(2,3-dimethylphenyl)-4-oxo-2-quinazolinyl]thio]-N-(1,1-dioxo-3-thiolanyl)-N-methylacetamide
  • N-(1,1-diketothiolan-3-yl)-2-[[3-(2,3-dimethylphenyl)-4-keto-quinazolin-2-yl]thio]-N-methyl-acetamide
  • 2-[3-(2,3-dimethylphenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0052 0.1769 0.8483
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.1769 0.1472
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi MAP kinase sur-1 0.0057 0.2023 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.5396 0.5929
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0057 0.2023 1
Leishmania major trypanothione reductase 0.0052 0.1769 0.8235
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0583 0.1652
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.1769 0.8235
Plasmodium vivax glutathione reductase, putative 0.0052 0.1769 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.1769 0.1668
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.8862 1
Brugia malayi glutathione reductase 0.0052 0.1769 0.8744
Plasmodium falciparum glutathione reductase 0.0052 0.1769 1
Loa Loa (eye worm) glutathione reductase 0.0052 0.1769 0.8235
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.5396 0.5929
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0057 0.2023 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0057 0.2023 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.2023 1
Brugia malayi Thioredoxin reductase 0.0052 0.1769 0.8744
Mycobacterium ulcerans hypothetical protein 0.0184 0.8862 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0119 0.5396 0.5929
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.8862 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0583 0.1402
Mycobacterium tuberculosis Probable reductase 0.0119 0.5396 0.5929
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.2023 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.6117 0.6775
Echinococcus multilocularis mitogen activated protein kinase 3 0.0057 0.2023 0.1735
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0057 0.2023 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.6117 0.6775
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0583 0.1652
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0057 0.2023 1
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.2023 0.1735
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0.2023 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0349 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.1769 0.1472
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.6117 0.6775
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0583 0.1652
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.6117 0.6775
Trypanosoma brucei trypanothione reductase 0.0052 0.1769 0.8235
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.1769 0.8235
Giardia lamblia Kinase, CMGC MAPK 0.0057 0.2023 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0349 0.1723
Echinococcus granulosus mitogen activated protein kinase 3 0.0057 0.2023 0.1735
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0057 0.2023 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.5396 0.5929
Plasmodium falciparum thioredoxin reductase 0.0052 0.1769 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.8862 1
Echinococcus multilocularis mitogen activated protein kinase 0.0057 0.2023 0.1735
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.5396 0.5929
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.1769 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.5396 0.5929
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.8862 1
Trypanosoma brucei protein kinase, putative 0.0057 0.2023 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.8862 1
Echinococcus granulosus mitogen activated protein kinase 0.0057 0.2023 0.1735
Schistosoma mansoni hypothetical protein 0.0205 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0349 0.5
Brugia malayi hypothetical protein 0.003 0.0583 0.2883

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 3.13 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0891 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 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) 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.

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