Detailed information for compound 1395452

Basic information

Technical information
  • TDR Targets ID: 1395452
  • Name: 3-(4-chlorophenyl)-5-phenyl-2-(3,4,4-trimethy l-2-sulfanylidene-1,3-thiazolidin-5-yl)-3a,6a -dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-di one
  • MW: 488.022 | Formula: C23H22ClN3O3S2
  • H donors: 0 H acceptors: 2 LogP: 4.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1C2C(ON1C1SC(=S)N(C1(C)C)C)C(=O)N(C2=O)c1ccccc1
  • InChi: 1S/C23H22ClN3O3S2/c1-23(2)21(32-22(31)25(23)3)27-17(13-9-11-14(24)12-10-13)16-18(30-27)20(29)26(19(16)28)15-7-5-4-6-8-15/h4-12,16-18,21H,1-3H3
  • InChiKey: QIRZFAXCHZGXTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-chlorophenyl)-5-phenyl-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
  • 3-(4-chlorophenyl)-5-phenyl-2-(3,4,4-trimethyl-2-thioxo-5-thiazolidinyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
  • 3-(4-chlorophenyl)-5-phenyl-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-quinone
  • ChemDiv1_025501
  • STOCK1S-30612
  • AG-205/37107167
  • 3-(4-Chloro-phenyl)-5-phenyl-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione
  • MLS000590369
  • SMR000217368
  • A1697/0072340

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0456 0.1626 0.3919
Schistosoma mansoni hypothetical protein 0.0124 0.0401 0.0401
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0062 0.0133
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0104 0.0589
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0076 0.0352
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0377 0.0909
Brugia malayi follicle stimulating hormone receptor 0.0225 0.0773 0.4753
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0104 0.0589
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0125 0.0301
Schistosoma mansoni inositol monophosphatase 0.0036 0.0076 0.0076
Trichomonas vaginalis set domain proteins, putative 0.023 0.0792 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0029 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0029 0.005 0.005
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0967 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0104 0.0915
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0076 0.6001
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0076 0.0076
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0104 0.0589
Toxoplasma gondii ABC1 family protein 0.0043 0.0104 0.2012
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.005 0.0478
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.005 0.005
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0201 0.0685 0.8567
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.0382 0.0382
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0029 0.005 0.005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0122 0.0294
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.005 0.005
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0104 0.0729
Loa Loa (eye worm) inositol-1 0.0036 0.0076 0.0183
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0029 0.005 0.005
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0104 0.025
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0066 0.0403
Onchocerca volvulus 0.0029 0.005 0.001
Loa Loa (eye worm) hypothetical protein 0.0029 0.005 0.012
Toxoplasma gondii manganese resistance 1 protein, putative 0.0029 0.005 0.0457
Loa Loa (eye worm) hypothetical protein 0.0029 0.005 0.012
Echinococcus multilocularis microtubule associated protein 2 0.2728 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0104 0.0589
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.0401 0.0401
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0104 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0062 0.2262
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0104 0.0729
Loa Loa (eye worm) solute carrier family 8 0.1141 0.4149 1
Echinococcus granulosus sodium calcium exchanger 0.1141 0.4149 0.4149
Mycobacterium tuberculosis Conserved protein 0.0043 0.0104 0.0589
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0125 0.0125
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0076 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0104 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0125 0.0125
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0104 0.0589
Mycobacterium tuberculosis Conserved protein 0.0043 0.0104 0.0589
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.0401 0.0401
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0104 0.0638
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0104 0.0104
Brugia malayi beta-lactamase 0.0043 0.0104 0.0638
Loa Loa (eye worm) hypothetical protein 0.0048 0.0122 0.0294
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0029 0.005 0.012
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0201 0.0685 0.8567
Loa Loa (eye worm) hypothetical protein 0.0033 0.0066 0.0158
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0125 0.0125
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0119 0.0382 1
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.0382 0.0382
Schistosoma mansoni inositol monophosphatase 0.0036 0.0076 0.0076
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0104 0.0729
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0076 0.0352
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.005 0.005
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.005 0.005
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0029 0.005 0.005
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0104 0.0729
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0029 0.005 0.005
Plasmodium vivax cation/H+ antiporter, putative 0.0029 0.005 0.2272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0125 0.0125
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0076 0.1207
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0377 0.0909
Schistosoma mansoni microtubule-associated protein tau 0.2728 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.005 0.005
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0104 0.0589
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0119 0.0382 0.0382
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0119 0.0382 0.3618
Brugia malayi beta-lactamase family protein 0.0043 0.0104 0.0638
Schistosoma mansoni na/ca exchanger 0.0029 0.005 0.005
Onchocerca volvulus 0.023 0.0792 1
Schistosoma mansoni thyroid hormone receptor 0.0134 0.0438 0.0438
Plasmodium vivax SET domain protein, putative 0.0029 0.005 0.2377
Onchocerca volvulus 0.0043 0.0104 0.0729
Echinococcus multilocularis sodium calcium exchanger 0.1141 0.4149 0.4149
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0125 0.0125
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0029 0.005 0.0306
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0029 0.005 0.0306
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0122 0.075
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0076 0.6001
Leishmania major hypothetical protein, conserved 0.0043 0.0104 0.2012
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Brugia malayi beta-lactamase family protein 0.0043 0.0104 0.0638
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0104 0.0104
Schistosoma mansoni thyroid hormone receptor 0.0134 0.0438 0.0438
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.0382 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.005 0.0121
Brugia malayi hypothetical protein 0.0016 0.0002 0.0011
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.005 0.005
Mycobacterium leprae Probable lipase LipE 0.0043 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0034 0.0081
Brugia malayi hypothetical protein 0.0024 0.0034 0.0208
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.0382 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0104 0.0589
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Brugia malayi Pre-SET motif family protein 0.0202 0.0689 0.4236
Onchocerca volvulus 0.0043 0.0104 0.0729
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0125 0.0125
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0029 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0029 0.005 0.012
Schistosoma mansoni hypothetical protein 0.0033 0.0066 0.0066
Brugia malayi Sodium/calcium exchanger protein 0.0456 0.1626 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0104 0.0729
Toxoplasma gondii aldehyde dehydrogenase 0.0119 0.0382 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0104 0.0589
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0076 0.0352
Loa Loa (eye worm) beta-lactamase 0.0043 0.0104 0.025
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0104 0.0915
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.0382 1
Brugia malayi Inositol-1 0.0036 0.0076 0.0466
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0046 0.0046
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0104 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0134 0.0438 0.0438
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0125 0.0769
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.0773 0.1863
Brugia malayi Pre-SET motif family protein 0.0029 0.005 0.031
Treponema pallidum hypothetical protein 0.0029 0.005 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.005 0.005
Schistosoma mansoni sodium/calcium exchanger 0.1141 0.4149 0.4149
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0104 0.0915
Mycobacterium ulcerans lipase LipD 0.0043 0.0104 0.0915
Trichomonas vaginalis esterase, putative 0.0043 0.0104 0.0729
Onchocerca volvulus 0.0043 0.0104 0.0729
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.0689 0.166
Loa Loa (eye worm) hypothetical protein 0.0043 0.0104 0.025
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0076 0.1207
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0122 0.075
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0076 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0076 0.6001
Plasmodium falciparum cation/H+ antiporter 0.0029 0.005 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0119 0.0382 0.0382
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0104 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0104 0.0915
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0104 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0125 0.0125
Brugia malayi MH2 domain containing protein 0.0118 0.0377 0.232

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 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) 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) = 19.9526 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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