Detailed information for compound 1418207

Basic information

Technical information
  • TDR Targets ID: 1418207
  • Name: 2-[(3-methylphenyl)-[3-(4-methylphenyl)-2,4-d ioxo-1,3-thiazolidin-5-yl]amino]acetic acid
  • MW: 370.422 | Formula: C19H18N2O4S
  • H donors: 1 H acceptors: 4 LogP: 4.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(C1SC(=O)N(C1=O)c1ccc(cc1)C)c1cccc(c1)C
  • InChi: 1S/C19H18N2O4S/c1-12-6-8-14(9-7-12)21-17(24)18(26-19(21)25)20(11-16(22)23)15-5-3-4-13(2)10-15/h3-10,18H,11H2,1-2H3,(H,22,23)
  • InChiKey: CDJBCYOJDSIHIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-methylphenyl)-[3-(4-methylphenyl)-2,4-dioxo-thiazolidin-5-yl]amino]acetic acid
  • 2-[(3-methylphenyl)-[3-(4-methylphenyl)-2,4-dioxo-5-thiazolidinyl]amino]acetic acid
  • 2-[[2,4-diketo-3-(4-methylphenyl)thiazolidin-5-yl]-(3-methylphenyl)amino]acetic acid
  • 2-[(3-methylphenyl)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]ethanoic acid
  • Oprea1_394247
  • SMR000065743
  • T0503-2877
  • Oprea1_690259
  • MLS000098087
  • BAS 00789430
  • [(2,4-Dioxo-3-p-tolyl-thiazolidin-5-yl)-m-tolyl-amino]-acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.006 0.0083 0.0083
Brugia malayi MH1 domain containing protein 0.0082 0.0251 0.017
Echinococcus granulosus guanine nucleotide binding protein G protein 0.006 0.0083 0.0083
Schistosoma mansoni GTP-binding protein alpha subunit 0.006 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0245 0.1466 0.1466
Loa Loa (eye worm) hypothetical protein 0.0775 0.5418 0.538
Entamoeba histolytica G protein alpha subunit, putative 0.006 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.0533 0.3608 0.3555
Brugia malayi TAR-binding protein 0.0385 0.2505 0.2443
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0082 0.0251 0.0251
Echinococcus multilocularis expressed protein 0.006 0.0083 0.0083
Echinococcus granulosus tar DNA binding protein 0.0385 0.2505 0.2505
Brugia malayi hypothetical protein 0.0108 0.0446 0.0366
Schistosoma mansoni tar DNA-binding protein 0.0385 0.2505 0.2505
Brugia malayi MH2 domain containing protein 0.1208 0.8645 0.8634
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0385 0.2505 0.2443
Echinococcus granulosus mothers against decapentaplegic 5 0.0082 0.0251 0.0251
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.139 1 1
Loa Loa (eye worm) hypothetical protein 0.053 0.3589 0.3536
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.006 0.0083 0.0083
Leishmania major hypothetical protein, conserved 0.0108 0.0446 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.139 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0775 0.5418 0.538
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.0446 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.0446 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.0446 0.0366
Brugia malayi Smad1 0.0082 0.0251 0.017
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.006 0.0083 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.139 1 1
Schistosoma mansoni GTP-binding protein alpha subunit 0.006 0.0083 0.0083
Echinococcus granulosus expressed protein 0.006 0.0083 0.0083
Echinococcus granulosus GPCR family 2 0.0245 0.1466 0.1466
Echinococcus granulosus guanine nucleotide binding protein G protein 0.006 0.0083 0.0083
Loa Loa (eye worm) TAR-binding protein 0.0385 0.2505 0.2443
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0533 0.3608 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0775 0.5418 0.538
Toxoplasma gondii LsmAD domain-containing protein 0.0108 0.0446 0.5
Echinococcus multilocularis smad 0.0082 0.0251 0.0251
Schistosoma mansoni trimeric G-protein alpha o subunit 0.006 0.0083 0.0083
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.006 0.0083 0.5
Schistosoma mansoni smad1 5 8 and 0.0082 0.0251 0.0251
Echinococcus multilocularis GPCR, family 2 0.0245 0.1466 0.1466
Loa Loa (eye worm) MH2 domain-containing protein 0.1208 0.8645 0.8634
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.139 1 1
Echinococcus multilocularis Smad4 0.0082 0.0251 0.0251
Echinococcus granulosus Smad4 0.0082 0.0251 0.0251
Brugia malayi MH1 domain containing protein 0.0082 0.0251 0.017
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.006 0.0083 0.0083
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0245 0.1466 0.1466
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0775 0.5418 0.538
Brugia malayi RNA binding protein 0.0385 0.2505 0.2443
Brugia malayi N-terminal motif family protein 0.0533 0.3608 0.3555
Loa Loa (eye worm) hypothetical protein 0.0245 0.1466 0.1395
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.139 1 1
Schistosoma mansoni tar DNA-binding protein 0.0385 0.2505 0.2505
Echinococcus granulosus smad 0.0082 0.0251 0.0251
Schistosoma mansoni tar DNA-binding protein 0.0385 0.2505 0.2505
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.006 0.0083 0.0083
Brugia malayi hypothetical protein 0.007 0.0159 0.0077
Loa Loa (eye worm) MH2 domain-containing protein 0.0082 0.0251 0.017
Plasmodium vivax ataxin-2 like protein, putative 0.0108 0.0446 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0082 0.0251 0.017
Loa Loa (eye worm) RNA binding protein 0.0385 0.2505 0.2443
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0245 0.1466 0.1395
Schistosoma mansoni tar DNA-binding protein 0.0385 0.2505 0.2505
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.006 0.0083 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.139 1 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.006 0.0083 0.0083
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.0446 0.5
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.006 0.0083 0.0083
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0082 0.0251 0.0251
Schistosoma mansoni smad1 5 8 and 0.0082 0.0251 0.0251
Loa Loa (eye worm) Smad1 0.0082 0.0251 0.017
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.006 0.0083 0.0083
Brugia malayi MH2 domain containing protein 0.0082 0.0251 0.017
Brugia malayi Latrophilin receptor protein 2 0.0245 0.1466 0.1395
Echinococcus multilocularis mothers against decapentaplegic 5 0.0082 0.0251 0.0251
Schistosoma mansoni smad1 5 8 and 0.0082 0.0251 0.0251
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.006 0.0083 0.0083
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.006 0.0083 0.5
Brugia malayi MH2 domain containing protein 0.0082 0.0251 0.017
Schistosoma mansoni tar DNA-binding protein 0.0385 0.2505 0.2505
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0245 0.1466 0.1466
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.006 0.0083 0.5
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.006 0.0083 0.0083
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.006 0.0083 0.5
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.006 0.0083 0.0083
Brugia malayi RNA recognition motif domain containing protein 0.0385 0.2505 0.2443
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.139 1 1
Schistosoma mansoni hypothetical protein 0.0245 0.1466 0.1466
Loa Loa (eye worm) transcription factor SMAD2 0.1208 0.8645 0.8634
Schistosoma mansoni smad 0.0082 0.0251 0.0251
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0245 0.1466 0.1466
Schistosoma mansoni hypothetical protein 0.0245 0.1466 0.1466
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.006 0.0083 0.0083
Loa Loa (eye worm) latrophilin receptor protein 2 0.0245 0.1466 0.1395
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.006 0.0083 0.0083
Echinococcus granulosus guanine nucleotide binding protein subunit 0.006 0.0083 0.0083
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.006 0.0083 0.5
Echinococcus granulosus guanine nucleotide binding protein subunit 0.006 0.0083 0.0083
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.139 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0245 0.1466 0.1466
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.0446 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0108 0.0446 0.5
Schistosoma mansoni hypothetical protein 0.053 0.3589 0.3589
Schistosoma mansoni hypothetical protein 0.0245 0.1466 0.1466
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.006 0.0083 0.5
Echinococcus multilocularis tar DNA binding protein 0.0385 0.2505 0.2505
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.006 0.0083 0.0083
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.006 0.0083 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.053 0.3589 0.3536
Echinococcus granulosus TGF beta signal transducer SmadC 0.0082 0.0251 0.0251
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.006 0.0083 0.5
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.006 0.0083 0.0083
Schistosoma mansoni Smad4 0.0082 0.0251 0.0251

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 5.8584 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) 7.0795 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 35.4813 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) 89.1251 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

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