Detailed information for compound 1406943

Basic information

Technical information
  • TDR Targets ID: 1406943
  • Name: dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl ]-4H-pyridine-3,5-dicarboxylate
  • MW: 397.388 | Formula: C20H22F3NO4
  • H donors: 0 H acceptors: 2 LogP: 4.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1C=C(C(=O)OC)C(C(=C1)C(=O)OC)c1ccccc1C(F)(F)F
  • InChi: 1S/C20H22F3NO4/c1-4-5-10-24-11-14(18(25)27-2)17(15(12-24)19(26)28-3)13-8-6-7-9-16(13)20(21,22)23/h6-9,11-12,17H,4-5,10H2,1-3H3
  • InChiKey: RBTUTPQDGMDUFR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
  • SMR000142279
  • dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
  • ZINC02839091
  • IVK/2008679
  • MLS000534843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens snurportin 1 No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.137 0.137
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.1698 1
Schistosoma mansoni hypothetical protein 0.0205 0.5204 0.5204
Brugia malayi Melibiase family protein 0.0082 0.1698 0.7816
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0331 1
Plasmodium vivax importin-beta 2, putative 0.0035 0.0331 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2881 0.2881
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0331 0.0331
Echinococcus granulosus importin subunit beta 1 0.0035 0.0331 0.0331
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2881 0.2881
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0331 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0141 1
Brugia malayi jmjC domain containing protein 0.0071 0.137 0.6302
Toxoplasma gondii melibiase subfamily protein 0.0124 0.2881 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0141 0.0833
Brugia malayi Importin beta-1 subunit 0.0035 0.0331 0.1521
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.2881 0.2881
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.137 0.137
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0141 0.0833
Loa Loa (eye worm) hypothetical protein 0.0082 0.1698 0.1698
Schistosoma mansoni jumonji domain containing protein 0.0071 0.137 0.137
Schistosoma mansoni hypothetical protein 0.0205 0.5204 0.5204
Plasmodium falciparum importin beta, putative 0.0035 0.0331 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2881 0.2881
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.137 0.137
Echinococcus multilocularis geminin 0.0205 0.5204 0.5204
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2881 0.2881
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.137 0.137
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1698 0.1698
Loa Loa (eye worm) hypothetical protein 0.0035 0.0331 0.0331
Brugia malayi RNA, U transporter 1 0.0099 0.2173 1
Schistosoma mansoni importin beta-1 0.0035 0.0331 0.0331
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.137 0.137
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.137 0.137
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.137 0.137
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0141 0.0833
Leishmania major importin beta-1 subunit, putative 0.0028 0.0141 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.2881 0.2881
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1698 0.1698
Echinococcus granulosus geminin 0.0205 0.5204 0.5204
Entamoeba histolytica hypothetical protein 0.0028 0.0141 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.2881 0.2881
Brugia malayi jmjC domain containing protein 0.0071 0.137 0.6302

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.02 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
Potency (functional) 0.5221 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) 2.9093 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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