Detailed information for compound 1351309

Basic information

Technical information
  • TDR Targets ID: 1351309
  • Name: methyl 3-(benzoyl)-2-(4-chlorophenyl)-1,3-thi azolidine-4-carboxylate
  • MW: 361.843 | Formula: C18H16ClNO3S
  • H donors: 0 H acceptors: 2 LogP: 4.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CSC(N1C(=O)c1ccccc1)c1ccc(cc1)Cl
  • InChi: 1S/C18H16ClNO3S/c1-23-18(22)15-11-24-17(13-7-9-14(19)10-8-13)20(15)16(21)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3
  • InChiKey: GNDPXWULPZLZEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 3-(benzoyl)-2-(4-chlorophenyl)thiazolidine-4-carboxylate
  • 2-(4-chlorophenyl)-3-(oxo-phenylmethyl)-4-thiazolidinecarboxylic acid methyl ester
  • 3-(benzoyl)-2-(4-chlorophenyl)thiazolidine-4-carboxylic acid methyl ester
  • methyl 2-(4-chlorophenyl)-3-phenylcarbonyl-1,3-thiazolidine-4-carboxylate
  • Bionet1_004560
  • Oprea1_134114
  • MLS000721572
  • SMR000335878
  • methyl 3-benzoyl-2-(4-chlorophenyl)-1,3-thiazolane-4-carboxylate
  • 5R-1305

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0143 0.2767 0.2767
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3379 0.4056
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.3379 0.4056
Echinococcus granulosus cpg binding protein 0.0037 0.0578 0.0578
Schistosoma mansoni cpg binding protein 0.0037 0.0578 0.0578
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0143 0.2767 0.7156
Onchocerca volvulus 0.0042 0.0678 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1063 0.2683
Leishmania major carnitine palmitoyltransferase-like protein 0.0143 0.2767 0.3137
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0879 0.0301
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3379 0.4056
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0215 0.0457
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.067 0.1653
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0879 0.0301
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0215 0.0215
Onchocerca volvulus 0.0042 0.0678 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0215 0.045
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0196 0.3851 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1063 0.2677
Echinococcus granulosus GPCR family 2 0.0019 0.0215 0.0215
Brugia malayi Choline O-acetyltransferase 0.0042 0.0678 0.1674
Schistosoma mansoni hypothetical protein 0.0041 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.018 0.3539 0.9181
Brugia malayi Choline O-acetyltransferase 0.0042 0.0678 0.1674
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0044 0.0044
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0042 0.0678 0.1674
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0215 0.0457
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1063 0.2677
Onchocerca volvulus 0.0042 0.0678 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.067 0.1646
Schistosoma mansoni hypothetical protein 0.0019 0.0215 0.0215
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0088 0.1631 0.1431
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0088 0.1631 0.1431
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.3781 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0578 0.0578
Mycobacterium ulcerans hypothetical protein 0.0192 0.3781 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0088 0.1631 0.1631
Loa Loa (eye worm) choline O-acetyltransferase 0.0042 0.0678 0.1667
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.7337 1
Schistosoma mansoni choline o-acyltransferase 0.0042 0.0678 0.0678
Schistosoma mansoni choline o-acyltransferase 0.0042 0.0678 0.0678
Onchocerca volvulus 0.0042 0.0678 1
Loa Loa (eye worm) hypothetical protein 0.018 0.3539 0.9181
Loa Loa (eye worm) hypothetical protein 0.0196 0.3851 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0088 0.1631 0.1631
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0215 0.0215
Echinococcus multilocularis GPCR, family 2 0.0019 0.0215 0.0215
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1063 0.2683
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.7337 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0537 0.1296
Schistosoma mansoni hypothetical protein 0.0019 0.0215 0.0215
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0088 0.1631 0.1431
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.7337 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0143 0.2767 0.3137
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0044 0.0044
Schistosoma mansoni hypothetical protein 0.0019 0.0215 0.0215
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0215 0.0215
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1176 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0143 0.2767 0.3137
Echinococcus multilocularis cpg binding protein 0.0037 0.0578 0.0578
Schistosoma mansoni cpg binding protein 0.0035 0.0537 0.0537
Loa Loa (eye worm) hypothetical protein 0.0019 0.0215 0.045
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0215 0.0215
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0143 0.2767 0.2767
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0143 0.2767 0.7154
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.111 0.0649
Echinococcus granulosus choline O acetyltransferase 0.0042 0.0678 0.0678
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0879 0.0301
Loa Loa (eye worm) hypothetical protein 0.0042 0.0678 0.1667
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0879 0.0301
Echinococcus multilocularis muscleblind protein 1 0.018 0.3539 0.3539
Echinococcus multilocularis muscleblind protein 0.018 0.3539 0.3539
Schistosoma mansoni hypothetical protein 0.0019 0.0215 0.0215
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1338 0.1338
Echinococcus granulosus muscleblind protein 0.018 0.3539 0.3539
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0042 0.0678 0.1667
Brugia malayi Muscleblind-like protein 0.018 0.3539 0.9182
Echinococcus multilocularis choline O acetyltransferase 0.0042 0.0678 0.0678
Brugia malayi CXXC zinc finger family protein 0.0035 0.0537 0.1303
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.7337 1
Schistosoma mansoni hypothetical protein 0.0494 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 1.7783 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.