Detailed information for compound 1338059

Basic information

Technical information
  • TDR Targets ID: 1338059
  • Name: 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-y l)thiophene-2-carboxylic acid hydrochloride
  • MW: 301.832 | Formula: C14H20ClNO2S
  • H donors: 2 H acceptors: 2 LogP: 0.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(s1)C1=CC(NC(C1)(C)C)(C)C.Cl
  • InChi: 1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
  • InChiKey: STIUTOCATOFLGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-thiophenecarboxylic acid hydrochloride
  • 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-thenoic acid hydrochloride
  • 5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carboxylic acid
  • MLS000548355
  • SMR000171544

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.7799 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.4494 0.4768
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.26 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.26 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.2453 0.3145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.5555 0.7123
Schistosoma mansoni cpg binding protein 0.0035 0.3106 0.3735
Schistosoma mansoni cpg binding protein 0.0039 0.3616 0.4349
Schistosoma mansoni zinc finger protein 0.0018 0.1175 0.1413
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.1427 0.1717
Schistosoma mansoni hypothetical protein 0.0014 0.06 0.0722
Schistosoma mansoni hypothetical protein 0.0025 0.1942 0.2336
Brugia malayi CXXC zinc finger family protein 0.0035 0.3106 0.2735
Echinococcus multilocularis cpg binding protein 0.0039 0.3616 0.4637
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.2453 0.3145
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.5555 0.5316
Loa Loa (eye worm) hypothetical protein 0.0053 0.5345 0.5725
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.26 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.1175 0.1413
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.1517 0.1825
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5555 0.6681
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.7799 1
Echinococcus granulosus cpg binding protein 0.0039 0.3616 0.4637
Schistosoma mansoni cpg binding protein 0.0039 0.3616 0.4349
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.1517 0.1946
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.4143 0.5313
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5555 0.6681
Onchocerca volvulus 0.0035 0.3106 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.5555 0.596
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.5555 0.7123
Brugia malayi hypothetical protein 0.002 0.1315 0.0848
Schistosoma mansoni bromodomain containing protein 0.0078 0.8314 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0069 0.7143 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.1517 0.1946
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.1515 0.142
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.1427 0.183
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.1942 0.19
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.5555 0.6681
Loa Loa (eye worm) hypothetical protein 0.0049 0.4835 0.5151
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.26 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.26 0.2639
Leishmania major hypothetical protein, conserved 0.003 0.26 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.4143 0.5313
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.06 0.077
Loa Loa (eye worm) hypothetical protein 0.0021 0.1517 0.1422
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.2453 0.295
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.26 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9149 1
Brugia malayi Bromodomain containing protein 0.0046 0.4484 0.4187
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.1517 0.1825
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.26 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.1427 0.1717
Schistosoma mansoni zinc finger protein 0.0026 0.2026 0.2437
Echinococcus granulosus zinc finger protein 0.0026 0.2026 0.2597
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3106 0.3207
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0252 0.0323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.5555 0.7123
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.7738 0.9308
Echinococcus multilocularis zinc finger protein 0.0026 0.2026 0.2597
Brugia malayi hypothetical protein 0.003 0.26 0.2202
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.5555 0.7123
Brugia malayi PHD-finger family protein 0.0032 0.2793 0.2406
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.1427 0.183
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0252 0.0323
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.06 0.077

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.9953 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) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (binding) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] 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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