Detailed information for compound 1400518

Basic information

Technical information
  • TDR Targets ID: 1400518
  • Name: [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3- yl]-2-oxoethyl] 2,4-dihydroxybenzoate
  • MW: 395.405 | Formula: C22H21NO6
  • H donors: 2 H acceptors: 4 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C(=O)COC(=O)c1ccc(cc1O)O
  • InChi: 1S/C22H21NO6/c1-13-10-19(14(2)23(13)15-4-7-17(28-3)8-5-15)21(26)12-29-22(27)18-9-6-16(24)11-20(18)25/h4-11,24-25H,12H2,1-3H3
  • InChiKey: KMJLJIUOISIIGY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 2,4-dihydroxybenzoate
  • 2,4-dihydroxybenzoic acid [2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
  • 2,4-dihydroxybenzoic acid [2-keto-2-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester
  • T5406510

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Herpes simplex virus (type 1 / strain 17) Alpha trans-inducing protein (VP16) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 2, group E, member 3 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi photoreceptor-specific nuclear receptor Get druggable targets OG5_135311 All targets in OG5_135311
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135311 All targets in OG5_135311
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Nuclear hormone receptor family member nhr-49 nuclear receptor subfamily 2, group E, member 3 410 aa 384 aa 28.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0286 0.2832 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0071 0.0071
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0359 0.1218
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0445 0.151
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.052 0.1765
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0071 0.024
Onchocerca volvulus 0.0036 0.0247 0.0871
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1365 0.4629
Schistosoma mansoni tar DNA-binding protein 0.0063 0.052 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0071 0.0071
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0323 0.6209
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0247 0.0247
Schistosoma mansoni survival motor neuron protein 0.0047 0.0359 0.6903
Entamoeba histolytica hypothetical protein 0.0043 0.0323 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0323 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.136
Onchocerca volvulus 0.006 0.0491 0.1735
Schistosoma mansoni hypothetical protein 0.0041 0.0299 0.5753
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0496 0.1684
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1365 0.4629
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0071 0.0173
Echinococcus granulosus GPCR family 2 0.0019 0.0071 0.0173
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0299 0.1015
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0071 0.024
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.052 0.1765
Brugia malayi photoreceptor-specific nuclear receptor 0.0297 0.2948 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2473 0.8388
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0247 0.4739
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0071 0.0173
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0445 0.1087
Echinococcus multilocularis GPCR, family 2 0.0019 0.0071 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0063 0.052 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0233 0.0569
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0496 0.1684
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0445 0.0445
Plasmodium vivax SET domain protein, putative 0.0036 0.0247 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2253 0.2253
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0496 0.1684
Schistosoma mansoni hypothetical protein 0.0043 0.0323 0.6209
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.4739
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0247 0.0602
Onchocerca volvulus 0.0047 0.0359 0.1268
Brugia malayi hypothetical protein 0.0043 0.0323 0.1096
Loa Loa (eye worm) hypothetical protein 0.023 0.2253 0.7644
Schistosoma mansoni hypothetical protein 0.0047 0.0359 0.6903
Loa Loa (eye worm) TAR-binding protein 0.0063 0.052 0.1765
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.4739
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0247 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0323 0.0789
Echinococcus granulosus tar DNA binding protein 0.0063 0.052 0.1271
Entamoeba histolytica hypothetical protein 0.0043 0.0323 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0071 0.024
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.136
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0445 0.8552
Brugia malayi hypothetical protein 0.023 0.2253 0.7644
Loa Loa (eye worm) hypothetical protein 0.006 0.0496 0.1684
Loa Loa (eye worm) hypothetical protein 0.006 0.0491 0.1667
Brugia malayi RNA binding protein 0.0063 0.052 0.1765
Schistosoma mansoni tar DNA-binding protein 0.0063 0.052 1
Echinococcus granulosus tumor protein p63 0.0408 0.4093 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.4739
Loa Loa (eye worm) hypothetical protein 0.0036 0.0247 0.0836
Echinococcus multilocularis tar DNA binding protein 0.0063 0.052 0.052
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0491 0.9444
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.136
Schistosoma mansoni tar DNA-binding protein 0.0063 0.052 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0323 0.0323
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2473 0.8388
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0445 0.8552
Loa Loa (eye worm) RNA binding protein 0.0063 0.052 0.1765
Brugia malayi TAR-binding protein 0.0063 0.052 0.1765
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0247 0.0247
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2832 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0297 0.2948 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0071 0.024
Entamoeba histolytica hypothetical protein 0.0043 0.0323 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0445 0.1087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0445 0.0445
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2253 0.5505
Brugia malayi MH2 domain containing protein 0.0144 0.1365 0.4629
Brugia malayi Pre-SET motif family protein 0.0036 0.0247 0.0836
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.136
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0445 0.151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0445 0.8552
Loa Loa (eye worm) hypothetical protein 0.0041 0.0299 0.1015
Schistosoma mansoni tar DNA-binding protein 0.0063 0.052 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.476 uM PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 5.701 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.31 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) 2.8184 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) 3.1623 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) 3.9811 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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