Detailed information for compound 213043

Basic information

Technical information
  • TDR Targets ID: 213043
  • Name: (3R,4S)-4-(4-methoxyphenyl)-1-(4-methylsulfan ylphenyl)-3-(3-phenylpropyl)azetidin-2-one
  • MW: 417.563 | Formula: C26H27NO2S
  • H donors: 0 H acceptors: 1 LogP: 5.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)SC
  • InChi: 1S/C26H27NO2S/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1
  • InChiKey: ZSDJRKOHSFGAAQ-JWQCQUIFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3R,4S)-4-(4-methoxyphenyl)-1-[4-(methylthio)phenyl]-3-(3-phenylpropyl)-2-azetidinone
  • (3R,4S)-4-(4-methoxyphenyl)-1-[4-(methylthio)phenyl]-3-(3-phenylpropyl)azetidin-2-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0105 0.0068
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Trypanosoma brucei hypothetical protein, conserved 0.0248 0.1389 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0169 0.0884 0.1127
Trichomonas vaginalis D-aminoacylase, putative 0.0248 0.1389 0.1717
Echinococcus granulosus follistatin 0.0044 0.0076 0.0218
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0064 0.0208 0.0597
Onchocerca volvulus 0.0093 0.0391 0.2708
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0044 0.0076 0.0097
Brugia malayi RNA recognition motif domain containing protein 0.0143 0.0713 0.091
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0143 0.0713 0.091
Onchocerca volvulus 0.0044 0.0076 0.0406
Schistosoma mansoni hypothetical protein 0.0572 0.3482 0.444
Mycobacterium tuberculosis Probable lipase LipE 0.0248 0.1389 0.1147
Echinococcus granulosus geminin 0.0572 0.3482 1
Toxoplasma gondii ABC1 family protein 0.0248 0.1389 1
Brugia malayi cytoplasmic intermediate filament protein 0.005 0.0113 0.0144
Plasmodium falciparum basic transcription factor 3b, putative 0.004 0.0053 0.6114
Brugia malayi sodium-independent organic anion transporter family protein 0.0064 0.0208 0.0265
Loa Loa (eye worm) glutaminase 0.1247 0.7841 1
Trichomonas vaginalis glutaminase, putative 0.1247 0.7841 1
Mycobacterium tuberculosis Probable esterase LipL 0.0248 0.1389 0.1147
Schistosoma mansoni tar DNA-binding protein 0.0143 0.0713 0.091
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0044 0.0076 0.0546
Echinococcus granulosus snurportin 1 0.0345 0.2016 0.579
Brugia malayi RNA binding protein 0.0143 0.0713 0.091
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0248 0.1389 0.1772
Trichomonas vaginalis chromobox protein, putative 0.0081 0.0312 0.0333
Brugia malayi beta-lactamase family protein 0.0248 0.1389 0.1772
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0044 0.0076 0.0546
Onchocerca volvulus 0.0064 0.0208 0.1371
Onchocerca volvulus 0.0064 0.0208 0.1371
Schistosoma mansoni transcription factor btf3 0.004 0.0053 0.0067
Plasmodium vivax hypothetical protein, conserved 0.0248 0.1389 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0083 0.0039
Loa Loa (eye worm) hypothetical protein 0.0043 0.007 0.0089
Loa Loa (eye worm) hypothetical protein 0.0044 0.0076 0.0097
Echinococcus granulosus chromobox protein 1 0.0081 0.0312 0.0895
Echinococcus granulosus lamin 0.0093 0.0391 0.1123
Loa Loa (eye worm) hypothetical protein 0.0257 0.1451 0.185
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.013 0.0166
Loa Loa (eye worm) glutaminase 2 0.1247 0.7841 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0113 0.0812
Echinococcus multilocularis expressed protein 0.0044 0.0076 0.0218
Mycobacterium ulcerans beta-lactamase 0.0248 0.1389 0.1474
Loa Loa (eye worm) hypothetical protein 0.0043 0.007 0.0089
Loa Loa (eye worm) hypothetical protein 0.0044 0.0076 0.0097
Schistosoma mansoni chromobox protein 0.0081 0.0312 0.0397
Leishmania major hypothetical protein, conserved 0.0248 0.1389 1
Mycobacterium leprae conserved hypothetical protein 0.0248 0.1389 1
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0228 0.1262 0.1305
Echinococcus granulosus agrin 0.0044 0.0076 0.0218
Echinococcus multilocularis snurportin 1 0.0345 0.2016 0.579
Loa Loa (eye worm) hypothetical protein 0.0045 0.0081 0.0103
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Onchocerca volvulus 0.0093 0.0391 0.2708
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0113 0.0077
Toxoplasma gondii transporter, major facilitator family protein 0.0064 0.0208 0.1496
Onchocerca volvulus 0.0248 0.1389 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0345 0.2016 0.2571
Schistosoma mansoni intermediate filament proteins 0.0093 0.0391 0.0499
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0044 0.0076 0.0546
Onchocerca volvulus Putative organic anion transporter 0.0064 0.0208 0.1371
Loa Loa (eye worm) hypothetical protein 0.0093 0.0391 0.0499
Echinococcus multilocularis survival motor neuron protein 1 0.0257 0.1451 0.4167
Echinococcus multilocularis lamin dm0 0.0093 0.0391 0.1123
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Brugia malayi hypothetical protein 0.0257 0.1451 0.185
Brugia malayi glutaminase DH11.1 0.1247 0.7841 1
Brugia malayi intermediate filament protein 0.0093 0.0391 0.0499
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.0105 0.0621
Schistosoma mansoni organic anion transporter 0.0064 0.0208 0.0265
Echinococcus granulosus survival motor neuron protein 1 0.0257 0.1451 0.4167
Brugia malayi sodium-independent organic anion transporter family protein 0.0064 0.0208 0.0265
Brugia malayi beta-lactamase 0.0248 0.1389 0.1772
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.0312 0.0397
Trichomonas vaginalis esterase, putative 0.0248 0.1389 0.1717
Loa Loa (eye worm) TAR-binding protein 0.0143 0.0713 0.091
Loa Loa (eye worm) hypothetical protein 0.0045 0.0083 0.0106
Loa Loa (eye worm) hypothetical protein 0.0044 0.0076 0.0097
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0169 0.0884 0.2538
Mycobacterium ulcerans hypothetical protein 0.0248 0.1389 0.1474
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0083 0.0039
Schistosoma mansoni follistatin 0.0044 0.0076 0.0097
Echinococcus granulosus intermediate filament protein 0.0093 0.0391 0.1123
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0248 0.1389 0.1147
Onchocerca volvulus Putative organic anion transporter 0.0064 0.0208 0.1371
Echinococcus granulosus tar DNA binding protein 0.0143 0.0713 0.2049
Echinococcus granulosus Solute carrier organic anion transporter family 0.0064 0.0208 0.0597
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Echinococcus multilocularis tar DNA binding protein 0.0143 0.0713 0.2049
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0064 0.0208 0.0597
Schistosoma mansoni tar DNA-binding protein 0.0143 0.0713 0.091
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Trypanosoma cruzi MFS transporter, putative 0.0064 0.0208 0.1161
Echinococcus multilocularis chromobox protein 1 0.0081 0.0312 0.0895
Loa Loa (eye worm) ICD-1 protein 0.004 0.0053 0.0067
Echinococcus multilocularis lamin 0.0093 0.0391 0.1123
Schistosoma mansoni chromobox protein 0.0081 0.0312 0.0397
Echinococcus multilocularis beta LACTamase domain containing family member 0.0248 0.1389 0.3991
Loa Loa (eye worm) RNA binding protein 0.0143 0.0713 0.091
Schistosoma mansoni tar DNA-binding protein 0.0143 0.0713 0.091
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.005 0.0113 0.0144
Trypanosoma cruzi hypothetical protein, conserved 0.0248 0.1389 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0113 0.0077
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0105 0.0068
Mycobacterium tuberculosis Probable hydrolase 0.0248 0.1389 0.1147
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0083 0.046
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0044 0.0076 0.0546
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0248 0.1389 0.1474
Schistosoma mansoni glutaminase 0.1247 0.7841 1
Echinococcus granulosus transcription factor btf3 0.004 0.0053 0.0151
Echinococcus granulosus lamin dm0 0.0093 0.0391 0.1123
Brugia malayi hypothetical protein 0.0064 0.0208 0.0265
Trichomonas vaginalis penicillin-binding protein, putative 0.0248 0.1389 0.1717
Loa Loa (eye worm) hypothetical protein 0.0091 0.038 0.0485
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0248 0.1389 0.1772
Trichomonas vaginalis chromobox protein, putative 0.0081 0.0312 0.0333
Brugia malayi Heterochromatin protein 1 0.0081 0.0312 0.0397
Brugia malayi prostaglandin transporter 0.0064 0.0208 0.0265
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0113 0.0812
Schistosoma mansoni lamin 0.0093 0.0391 0.0499
Trichomonas vaginalis D-aminoacylase, putative 0.0248 0.1389 0.1717
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0045 0.0081 0.0232
Toxoplasma gondii protease inhibitor PI2 0.0044 0.0076 0.0546
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0086 0.5
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0064 0.0208 0.0597
Brugia malayi secreted modular calcium-binding protein 1 0.0044 0.0076 0.0097
Brugia malayi RNA, U transporter 1 0.0092 0.0384 0.049
Echinococcus multilocularis geminin 0.0572 0.3482 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.013 0.0166
Brugia malayi TAR-binding protein 0.0143 0.0713 0.091
Mycobacterium tuberculosis Conserved protein 0.0248 0.1389 0.1147
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Onchocerca volvulus 0.0052 0.013 0.0803
Schistosoma mansoni agrin 0.0044 0.0076 0.0097
Mycobacterium ulcerans esterase/lipase LipP 0.0248 0.1389 0.1474
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0156 0.0796 0.069
Schistosoma mansoni lamin 0.0093 0.0391 0.0499
Mycobacterium tuberculosis Conserved protein 0.0248 0.1389 0.1147
Loa Loa (eye worm) hypothetical protein 0.0044 0.0076 0.0097
Echinococcus granulosus beta LACTamase domain containing family member 0.0248 0.1389 0.3991
Brugia malayi Intermediate filament tail domain containing protein 0.0093 0.0391 0.0499
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0248 0.1389 0.1147
Brugia malayi beta-NAC-like protein 0.004 0.0053 0.0067
Brugia malayi hypothetical protein 0.0064 0.0208 0.0265
Trichomonas vaginalis D-aminoacylase, putative 0.0248 0.1389 0.1717
Brugia malayi acetyltransferase, GNAT family protein 0.0169 0.0884 0.1127
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0248 0.1389 0.1772
Trypanosoma cruzi hypothetical protein, conserved 0.0248 0.1389 1
Onchocerca volvulus 0.0064 0.0208 0.1371
Brugia malayi chromobox protein homolog 3 0.0045 0.0083 0.0106
Schistosoma mansoni hypothetical protein 0.0052 0.013 0.0166
Echinococcus multilocularis chromobox protein 1 0.0081 0.0312 0.0895
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0064 0.0208 0.0265
Brugia malayi beta-lactamase family protein 0.0248 0.1389 0.1772
Brugia malayi sodium-independent organic anion transporter family protein 0.0064 0.0208 0.0265
Loa Loa (eye worm) hypothetical protein 0.0248 0.1389 0.1772
Schistosoma mansoni hypothetical protein 0.006 0.0181 0.0231
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0113 0.0324
Loa Loa (eye worm) beta-lactamase 0.0248 0.1389 0.1772
Schistosoma mansoni tar DNA-binding protein 0.0143 0.0713 0.091
Schistosoma mansoni hypothetical protein 0.0345 0.2016 0.2571
Loa Loa (eye worm) intermediate filament protein 0.0093 0.0391 0.0499
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0044 0.0076 0.0097
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0248 0.1389 0.1772
Onchocerca volvulus 0.0064 0.0208 0.1371
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0044 0.0076 0.0097
Plasmodium vivax basic transcription factor 3b, putative 0.004 0.0053 0.0378
Brugia malayi SPARC precursor 0.0044 0.0076 0.0097
Echinococcus multilocularis musashi 0.0093 0.0391 0.1123
Mycobacterium ulcerans glutaminase 0.1247 0.7841 1
Trypanosoma brucei transcription factor BTF3, putative 0.004 0.0053 0.0378
Echinococcus granulosus chromobox protein 1 0.0081 0.0312 0.0895
Mycobacterium leprae Probable lipase LipE 0.0248 0.1389 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0044 0.0076 0.0097
Mycobacterium ulcerans lipase LipD 0.0248 0.1389 0.1474
Trypanosoma brucei beta lactamase 0.0075 0.0274 0.1971
Mycobacterium tuberculosis Probable lipase LipD 0.0248 0.1389 0.1147
Echinococcus multilocularis follistatin 0.0044 0.0076 0.0218
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0905 0.5629 0.7076
Schistosoma mansoni organic anion transporter 0.0064 0.0208 0.0265
Loa Loa (eye worm) agrin synaptic family protein 0.0044 0.0076 0.0097
Echinococcus multilocularis transcription factor btf3 0.004 0.0053 0.0151
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0045 0.0081 0.0232
Schistosoma mansoni hypothetical protein 0.0572 0.3482 0.444
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0086 1
Loa Loa (eye worm) acetyltransferase 0.0169 0.0884 0.1127
Onchocerca volvulus 0.0248 0.1389 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0156 0.0796 0.0537
Onchocerca volvulus 0.0248 0.1389 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0248 0.1389 0.1717
Toxoplasma gondii NAC domain-containing protein 0.004 0.0053 0.0378
Echinococcus granulosus histone acetyltransferase KAT2B 0.0164 0.0853 0.245
Onchocerca volvulus 0.0064 0.0208 0.1371
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0044 0.0076 0.0097
Onchocerca volvulus Putative organic anion transporter 0.0064 0.0208 0.1371
Mycobacterium tuberculosis Conserved protein 0.0248 0.1389 0.1147
Loa Loa (eye worm) hypothetical protein 0.0064 0.0208 0.0265
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0093 0.0391 0.0499
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0113 0.0812
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0026
Echinococcus multilocularis agrin 0.0044 0.0076 0.0218
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0248 0.1389 0.1147
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0086 1
Schistosoma mansoni tar DNA-binding protein 0.0143 0.0713 0.091

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -70 % In vivo for cholesterol absorption inhibitory activity using 7-day cholesterol-fed hamster model (expressed as percent change in cholesteryl esters at 50 mg/kg/day) ChEMBL. 8809157
Change (functional) = -26 % In vivo cholesterol absorption inhibitory activity using 7-day cholesterol-fed hamster model (expressed as percent change in serum cholesterol at 50 mg/kg/day) ChEMBL. 8809157

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

1 literature reference was collected for this gene.

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