Detailed information for compound 660026

Basic information

Technical information
  • TDR Targets ID: 660026
  • Name: methyl 4-[[2-[(4-oxo-1H-quinazolin-2-yl)sulfa nyl]acetyl]amino]benzoate
  • MW: 369.394 | Formula: C18H15N3O4S
  • H donors: 2 H acceptors: 5 LogP: 3.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)CSc1nc(O)c2c(n1)cccc2
  • InChi: 1S/C18H15N3O4S/c1-25-17(24)11-6-8-12(9-7-11)19-15(22)10-26-18-20-14-5-3-2-4-13(14)16(23)21-18/h2-9H,10H2,1H3,(H,19,22)(H,20,21,23)
  • InChiKey: SLITYODTPWEASR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[1-oxo-2-[(4-oxo-1H-quinazolin-2-yl)thio]ethyl]amino]benzoic acid methyl ester
  • 4-[[2-[(4-keto-1H-quinazolin-2-yl)thio]acetyl]amino]benzoic acid methyl ester
  • methyl 4-[2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]ethanoylamino]benzoate
  • methyl 4-({[(4-oxo-3,4-dihydro-2-quinazolinyl)thio]acetyl}amino)benzoate
  • STOCK3S-66218
  • Oprea1_438232
  • ZINC02226060
  • MLS000531278
  • SMR000136256

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0493 0.4775 1
Schistosoma mansoni hypothetical protein 0.0205 0.1678 0.2086
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0132 0.0893 0.0779
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.1202 0.1109
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0282 0.2506 0.25
Leishmania major propionyl-coa carboxylase beta chain, putative 0.01 0.0556 0.0419
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0936 0.9533 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0282 0.2506 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0282 0.2506 0.3226
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0301 0.019
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0714 0.7146 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0936 0.9533 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.01 0.0556 0.0851
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0282 0.2506 0.2273
Trypanosoma brucei acetyl-CoA carboxylase 0.0739 0.7424 0.7749
Schistosoma mansoni pyruvate carboxylase 0.0282 0.2506 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0282 0.2506 0.5079
Schistosoma mansoni hypothetical protein 0.0205 0.1678 0.2086
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0301 0.019
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.01 0.0556 0.1676
Echinococcus granulosus geminin 0.0205 0.1678 0.1933
Leishmania major carboxylase, putative 0.0282 0.2506 0.25
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0739 0.7424 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.01 0.0556 0.0419
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.01 0.0556 0.0263
Brugia malayi RNA binding protein 0.0076 0.0301 0.0422
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0282 0.2506 0.25
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0301 0.0422
Trypanosoma cruzi acetyl-CoA carboxylase 0.0458 0.4398 0.4519
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.01 0.0556 0.0851
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0282 0.2506 0.3226
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0739 0.7424 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.01 0.0556 0.0851
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0282 0.2506 0.25
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0443 0.4237 0.4348
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0443 0.4237 0.4348
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0301 0.019
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0282 0.2506 0.3095
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.01 0.0556 0.0419
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0282 0.2506 0.25
Schistosoma mansoni acetyl-CoA carboxylase 0.0739 0.7424 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.01 0.0556 0.0851
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.01 0.0556 0.0851
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0535 0.5229 1
Toxoplasma gondii pyruvate carboxylase 0.0282 0.2506 0.3226
Leishmania major mitochondrial DNA polymerase beta 0.0936 0.9533 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0282 0.2506 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0443 0.4237 0.4348
Leishmania major acetyl-CoA carboxylase, putative 0.0739 0.7424 0.7749
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.01 0.0556 0.0419
Toxoplasma gondii hypothetical protein 0.0151 0.1101 0.1291
Mycobacterium tuberculosis Conserved hypothetical protein 0.0493 0.4775 1
Trypanosoma brucei unspecified product 0.0185 0.1469 0.1393
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0739 0.7424 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0282 0.2506 0.5079
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0132 0.0893 0.0779
Brugia malayi TAR-binding protein 0.0076 0.0301 0.0422
Echinococcus multilocularis geminin 0.0205 0.1678 0.1419
Brugia malayi Carboxyl transferase domain containing protein 0.0714 0.7146 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0282 0.2506 0.4621
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.01 0.0556 0.0541
Chlamydia trachomatis biotin carboxylase 0.0256 0.2227 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.01 0.0556 0.0419
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0132 0.0893 0.0779
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0282 0.2506 0.5079
Mycobacterium ulcerans pyruvate carboxylase 0.0282 0.2506 0.5079
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0936 0.9533 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0739 0.7424 0.7344
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0126 0.0834 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.01 0.0556 0.0851
Loa Loa (eye worm) RNA binding protein 0.0076 0.0301 0.0422
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0301 0.019
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0282 0.2506 0.4621
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0126 0.0834 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0282 0.2506 0.25
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0132 0.0893 0.0779
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0301 0.0422
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0535 0.5229 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.01 0.0556 0.0541
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0301 0.0422
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.01 0.0556 0.0419
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0301 0.019
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.01 0.0556 0.0358

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8196 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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