Detailed information for compound 1412599

Basic information

Technical information
  • TDR Targets ID: 1412599
  • Name: 4-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-4- oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]buta noylamino]-2-hydroxybenzoic acid
  • MW: 502.56 | Formula: C23H22N2O7S2
  • H donors: 3 H acceptors: 5 LogP: 3.81 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)/C=C/1\SC(=S)N(C1=O)CCCC(=O)Nc1ccc(c(c1)O)C(=O)O
  • InChi: 1S/C23H22N2O7S2/c1-31-17-8-5-13(10-18(17)32-2)11-19-21(28)25(23(33)34-19)9-3-4-20(27)24-14-6-7-15(22(29)30)16(26)12-14/h5-8,10-12,26H,3-4,9H2,1-2H3,(H,24,27)(H,29,30)/b19-11-
  • InChiKey: PRAFTWYPDIRGEQ-ODLFYWEKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-hydroxybenzoic acid
  • 4-[4-[5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid
  • 4-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid
  • 4-[[4-[5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid
  • 4-[[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid
  • 4-[4-[5-(3,4-dimethoxybenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid
  • 4-[4-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid
  • 4-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid
  • 4-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-hydroxy-benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens G protein-coupled receptor 35 Starlite/ChEMBL No references
Homo sapiens protein tyrosine phosphatase, non-receptor type 7 Starlite/ChEMBL No references
Homo sapiens protein tyrosine phosphatase, non-receptor type 12 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus receptor type tyrosine protein phosphatase protein tyrosine phosphatase, non-receptor type 7 434 aa 400 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis transglycolase/transpeptidase 0.0331 0.0196 0.3865
Trichomonas vaginalis glutaminase, putative 0.0268 0.0154 0.5329
Mycobacterium ulcerans glutaminase 0.0268 0.0154 0.0192
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.043 0.0261 0.0349
Loa Loa (eye worm) hypothetical protein 0.0117 0.0054 0.352
Echinococcus granulosus survival motor neuron protein 1 0.023 0.0129 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0168 0.0088 0.0014
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.047 0.0288 0.04
Schistosoma mansoni hypothetical protein 0.0047 0.0008 0.0008
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0117 0.0054 0.4198
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0671 0.042 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0117 0.0054 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0168 0.0088 0.0014
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.043 0.0261 0.0349
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0117 0.0054 0.352
Leishmania major cysteinyl-tRNA synthetase, putative 0.0117 0.0054 1
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0117 0.0054 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0008 0.0543
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0117 0.0054 1
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7998 0.5256 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0117 0.0054 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0333 0.0197 0.0225
Brugia malayi hypothetical protein 0.023 0.0129 0.8384
Plasmodium falciparum cysteine--tRNA ligase 0.0117 0.0054 1
Brugia malayi glutaminase DH11.1 0.0268 0.0154 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.067 0.0419 0.0702
Schistosoma mansoni glutaminase 0.0268 0.0154 0.0154
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0473 0.029 0.0404
Echinococcus granulosus leucyl tRNA synthetase 0.0117 0.0054 0.4198
Treponema pallidum penicillin-binding protein (pbp-2) 0.0473 0.029 0.5028
Plasmodium vivax cysteine--tRNA ligase, putative 0.0117 0.0054 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0333 0.0197 0.0274
Loa Loa (eye worm) hypothetical protein 0.023 0.0129 0.8384
Trichomonas vaginalis conserved hypothetical protein 0.0473 0.029 1
Plasmodium falciparum cysteine--tRNA ligase 0.0117 0.0054 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0473 0.029 0.0452
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0117 0.0054 0.0054
Treponema pallidum penicillin-binding protein (pbp-3) 0.0826 0.0522 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.047 0.0288 0.04
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.0129 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.0671 0.042 0.7821
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0073 0.4697
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0159 0.0083 0.0004
Onchocerca volvulus 0.0117 0.0054 1
Brugia malayi MH2 domain containing protein 0.0144 0.0073 0.4697
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0073 0.4697
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0333 0.0197 0.0225
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7998 0.5256 1
Loa Loa (eye worm) glutaminase 2 0.0268 0.0154 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0117 0.0054 0.0054
Chlamydia trachomatis transglycolase/transpeptidase 0.0671 0.042 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.2761 0.18 0.18
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0117 0.0054 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.047 0.0288 0.0449
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0156 0.008 0.005
Mycobacterium ulcerans penicillin-binding lipoprotein 0.043 0.0261 0.0398
Schistosoma mansoni survival motor neuron protein 0.0047 0.0008 0.0008
Loa Loa (eye worm) glutaminase 0.0268 0.0154 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0117 0.0054 0.1876
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0117 0.0054 0.352
Treponema pallidum hypothetical protein 0.0156 0.008 0.0559
Echinococcus granulosus cysteinyl tRNA synthetase 0.0117 0.0054 0.4198
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.7998 0.5256 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.0117 0.0054 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5218 um PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ] ChEMBL. No reference
IC50 (functional) = 9.74 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521] ChEMBL. No reference
IC50 (functional) = 17.9 uM PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079] ChEMBL. No reference
IC50 (functional) = 58.5 uM PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686] 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.

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