Detailed information for compound 320534

Basic information

Technical information
  • TDR Targets ID: 320534
  • Name: 2-ethylpyridine-4-carbothioamide
  • MW: 166.243 | Formula: C8H10N2S
  • H donors: 1 H acceptors: 1 LogP: 1.16 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nccc(c1)C(=S)N
  • InChi: 1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
  • InChiKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ET
  • ETH
  • ETP
  • Ethinamide
  • Ethionamid prothionamid
  • Ethionamide
  • Ethionamidum [INN-Latin]
  • Ethioniamide
  • Ethylisothiamide
  • Ethyonomide
  • Etionamid
  • Etionamida [INN-Spanish]
  • Etionamide [DCIT]
  • Etioniamid
  • 2-ethyl-4-pyridinecarbothioamide
  • 2-ethylthioisonicotinamide
  • 5261-38-1
  • 536-33-4
  • NCGC00016497-01
  • KBioSS_001562
  • NCGC00091074-01
  • KBio2_001562
  • KBio2_004130
  • KBio2_006698
  • IDI1_000145
  • SPBio_001087
  • DivK1c_000145
  • .alpha.-Ethylisonicotinic acid thioamide
  • .alpha.-Ethylisonicotinoylthioamide
  • .alpha.-Ethylisothionicotinamide
  • .alpha.-Ethylthioisonicotinamide
  • 1314 TH
  • 1314 TN
  • 1314TH
  • 2-Ethyl-4-thioamidylpyridine
  • 2-Ethyl-4-thiocarbamoylpyridine
  • 2-Ethylisonicotinic acid thioamide
  • 2-Ethylisonicotinic thioamide
  • 2-Ethylisonicotinothioamide
  • 2-Ethylisothionicotinamide
  • 4-Pyridinecarbothioamide, 2-ethyl-
  • Aetina
  • Aetiva
  • Amidazin
  • Amidazine
  • Atina
  • Bayer 5312
  • Ethimide
  • Ethina
  • Etiocidan
  • Etionid
  • Etionizin
  • Etionizina
  • Etionizine
  • F.I. 58-30
  • Fatoliamid
  • Iridocin
  • Iridocin Bayer
  • Iridozin
  • Isonicotinamide, 2-ethylthio-
  • Isothin
  • Isotiamida
  • Itiocide
  • NCI-C01694
  • NSC255115
  • Nicotion
  • Nisotin
  • Nizotin
  • Rigenicid
  • Sertinon
  • TH 1314
  • Teberus
  • Thianid
  • Thianide
  • Thioamide
  • Thiomid
  • Thioniden
  • Tianid
  • Tiomid
  • Trecator
  • Trekator
  • Trescatyl
  • Trescazide
  • Tubenamide
  • Tubermin
  • Tuberoid
  • Tuberoson
  • WLN: T6NJ B2 DYZUS
  • AIDS-032283
  • AIDS032283
  • Ethionamide & CRL8131
  • Spectrum5_000979
  • KBioGR_001213
  • Prestwick_842
  • D00591
  • Ethionamide (JP15/USP/INN)
  • Trecator-SC (TN)
  • NCGC00091074-02
  • NCGC00091074-03
  • Prestwick0_000526
  • KBio1_000145
  • KBio3_001236
  • .alpha.-Ethyl-thioisonicotinamide
  • AIDS-007656
  • AIDS007656
  • Bayer5312
  • Etimid
  • ZINC00001386
  • Prestwick3_000526
  • NCGC00091074-04
  • SPECTRUM1500292
  • Prestwick1_000526
  • NINDS_000145
  • 1314-Th
  • 5-22-02-00360 (Beilstein Handbook Reference)
  • Aethionamidum
  • BRN 0116474
  • CCRIS 287
  • DRG-0196
  • EINECS 208-628-9
  • Ethina (VAN)
  • Ethionamide [USAN:BAN:INN:JAN]
  • Isonicotinimidic acid, 2-ethylthio-
  • NSC 255115
  • Tio-Mid
  • Trecator-SC
  • alpha-Ethylisonicotinic acid thioamide
  • alpha-Ethylisonicotinoylthioamide
  • alpha-Ethylisothionicotinamide
  • alpha-Ethylthioisonicotinamide
  • Spectrum3_000428
  • SPBio_002432
  • BSPBio_000511
  • E6005_SIGMA
  • Spectrum_001082
  • BPBio1_000563
  • Spectrum4_000547
  • BSPBio_002016
  • Spectrum2_000994
  • MLS000069764
  • SMR000058716
  • C07665
  • CAS-536-33-4
  • Prestwick2_000526

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Agaricus bisporus Tyrosinase Starlite/ChEMBL References
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Curated by TDR Targets References
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Curated by TDR Targets References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens RAR-related orphan receptor C Starlite/ChEMBL No references
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans TetR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans AcrR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium leprae possible TetR-family transcriptional regulatory protein Probable transcriptional regulatory repressor protein (TetR-family) EthR 214 aa 192 aa 57.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0017 0.0062 0.0069
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.003 0.0219 0.024
Loa Loa (eye worm) TK/INSR protein kinase 0.0244 0.2811 0.3085
Brugia malayi Furin-like cysteine rich region family protein 0.0765 0.9113 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0447 0.5263 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.003 0.0219 0.5
Echinococcus granulosus death domain containing protein 0.0017 0.0062 0.0069
Schistosoma mansoni tyrosine kinase 0.0407 0.4775 0.524
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.003 0.0219 0.024
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1598 0.1753
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1197 0.1314
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.003 0.0219 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.003 0.0219 0.024
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0244 0.2811 0.3085
Loa Loa (eye worm) hypothetical protein 0.0111 0.1197 0.1314
Loa Loa (eye worm) retinol dehydrogenase 12 0.003 0.0219 0.024
Echinococcus multilocularis epidermal growth factor receptor 0.0411 0.4828 0.5298
Mycobacterium ulcerans TetR family transcriptional regulator 0.0838 1 1
Schistosoma mansoni tyrosine kinase 0.0244 0.2811 0.3085
Onchocerca volvulus 0.003 0.0219 0.1826
Leishmania major dehydrogenase/oxidoreductase-like protein 0.003 0.0219 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0447 0.5263 0.5157
Schistosoma mansoni netrin receptor unc5 0.0017 0.0062 0.0069
Brugia malayi ShTK domain containing protein 0.0111 0.1197 0.1314
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.0062 0.0069
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0069
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.0062 0.0069
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1197 0.1314
Loa Loa (eye worm) TK/EGFR protein kinase 0.0765 0.9113 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0447 0.5263 1
Echinococcus granulosus netrin receptor unc 5 0.0017 0.0062 0.0069
Echinococcus multilocularis netrin receptor unc 5 0.0017 0.0062 0.0069
Loa Loa (eye worm) tyrosinase 1 0.0111 0.1197 0.1314
Echinococcus granulosus insulin receptor 0.0244 0.2811 0.3085
Trypanosoma brucei pteridine reductase 1 0.003 0.0219 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.003 0.0219 0.024
Brugia malayi Death domain containing protein 0.0017 0.0062 0.0069
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0447 0.5263 0.5157
Leishmania major pteridine reductase 1 0.003 0.0219 0.5
Brugia malayi Protein kinase domain containing protein 0.0244 0.2811 0.3085
Onchocerca volvulus 0.0111 0.1197 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.0929 0.1019
Onchocerca volvulus 0.0111 0.1197 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0069
Schistosoma mansoni dihydropteridine reductase 0.003 0.0219 0.024
Brugia malayi Protein kinase domain containing protein 0.0017 0.0062 0.0069
Schistosoma mansoni tyrosine kinase 0.0244 0.2811 0.3085
Brugia malayi MH2 domain containing protein 0.0144 0.1598 0.1753
Loa Loa (eye worm) oxidoreductase 0.003 0.0219 0.024
Schistosoma mansoni tyrosine kinase 0.0411 0.4828 0.5298
Brugia malayi Uncoordinated protein 44 0.0017 0.0062 0.0069
Trypanosoma brucei oxidoreductase-like protein 0.003 0.0219 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0111 0.1197 0.1314
Plasmodium falciparum enoyl-acyl carrier reductase 0.0447 0.5263 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0447 0.5263 0.5188
Echinococcus multilocularis 0.0237 0.2719 0.2983
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.1197 0.1314
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.003 0.0219 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.003 0.0219 0.5
Mycobacterium ulcerans transcriptional regulator 0.0838 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.003 0.0219 0.024
Leishmania major dehydrogenase/oxidoreductase-like protein 0.003 0.0219 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.003 0.0219 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1598 0.1753
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.0833 0.9941 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0111 0.1197 0.1314
Schistosoma mansoni tyrosinase precursor 0.0111 0.1197 0.1314
Echinococcus granulosus epidermal growth factor receptor 0.0411 0.4828 0.5298
Schistosoma mansoni tyrosine kinase 0.0765 0.9113 1
Mycobacterium ulcerans AcrR family transcriptional regulator 0.0838 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0064 0.007
Onchocerca volvulus 0.0111 0.1197 1
Echinococcus granulosus Ankyrin 0.0018 0.0064 0.007
Echinococcus multilocularis epidermal growth factor receptor 0.0765 0.9113 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0064 0.007
Schistosoma mansoni tyrosine kinase 0.0407 0.4775 0.524
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.0062 0.0069
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0244 0.2811 0.3085
Schistosoma mansoni tyrosinase precursor 0.0111 0.1197 0.1314
Onchocerca volvulus 0.003 0.0219 0.1826
Echinococcus multilocularis Ankyrin 0.0018 0.0064 0.007
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0447 0.5263 1
Schistosoma mansoni tyrosine kinase 0.0411 0.4828 0.5298
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0062 0.0069
Trichomonas vaginalis hypothetical protein 0.0447 0.5263 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.1197 0.1314
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.0929 0.1019
Loa Loa (eye worm) hypothetical protein 0.003 0.0219 0.024
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0447 0.5263 1
Schistosoma mansoni tyrosine kinase 0.0407 0.4775 0.524
Leishmania major oxidoreductase-like protein 0.003 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.1197 0.1314
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0411 0.4828 0.5298
Onchocerca volvulus 0.0111 0.1197 1
Echinococcus granulosus epidermal growth factor receptor 0.0765 0.9113 1
Onchocerca volvulus Netrin receptor homolog 0.0017 0.0062 0.0521
Leishmania major 3-oxoacyl-ACP reductase, putative 0.003 0.0219 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.003 0.0219 0.024
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.1197 0.1314
Echinococcus multilocularis insulin receptor 0.0244 0.2811 0.3085

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Activity (binding) Inhibition of human liver MAOB ChEMBL. 18834112
Activity (binding) Inhibition of human recombinant MAOB at 100 uM by fluorimetric method ChEMBL. 18834112
Activity (functional) 0 Inhibition of mycolic acid synthesis in Mycobacterium bovis BCG NCTC 5692 with ethR-knockout mutant assessed as incorporation of [2-14C]acetate ChEMBL. 17220416
FC (functional) = 8 Antimicrobial activity against Mycobacterium tuberculosis H37Rv over-expressing InhA cells assessed as upshift of MIC relative to wild type ChEMBL. 24967731
IC50 (functional) Antimicrobial activity against Leishmania infantum ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Leishmania donovani ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Leishmania mexicana ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Trypanosoma brucei brucei ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Leishmania major ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Trypanosoma brucei rhodesiense ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Toxoplasma gondii ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Trichomonas vaginalis ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Plasmodium falciparum ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Entamoeba histolytica ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Cryptosporidium parvum ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Trypanosoma cruzi ChEMBL. 20185316
IC50 (functional) Antimicrobial activity against Trypanosoma brucei ChEMBL. 20185316
IC50 (binding) = 4 uM Inhibition of mushroom tyrosinase using L-tyrosine as substrate ChEMBL. 26544630
Inhibition (ADMET) = 66.20331844 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (binding) = 88 % Inhibition of tyrosinase in mouse B16F10 cell lysates using DOPA as substrate relative to control ChEMBL. 26544630
Inhibition (functional) = 90 % Antimycobacterial activity of compound against Mycobacterium tuberculosis H37Rv at 2.50 ug/mL ChEMBL. 15225698
Inhibition (functional) = 90 % Antimycobacterial activity of compound against Mycobacterium tuberculosis H37Rv at 2.50 ug/mL ChEMBL. 15225698
Inhibition (ADMET) = 90.87743958 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (binding) = 104 % Inhibition of tyrosinase in mouse B16F10 cells assessed as reduction of melanin production at 20 uM relative to control ChEMBL. 26544630
Inhibition (binding) = 104 % Inhibition of tyrosinase in mouse B16F10 cells assessed as reduction of melanin production at 50 uM relative to control ChEMBL. 26544630
Inhibition (binding) = 107 % Inhibition of tyrosinase in mouse B16F10 cells assessed as reduction of melanin production at 10 uM relative to control ChEMBL. 26544630
Kic (binding) = 1.9 uM Non-competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate by Lineweaver-Burk plots analysis ChEMBL. 26544630
KSV (binding) = 9.5 10'3/M Binding affinity to mushroom tyrosinase assessed as fluorescence quenching ChEMBL. 26544630
MIC (functional) = 0.25 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG str. Pasteur 1173P2 overexpressing ethA gene ChEMBL. 17220416
MIC (functional) = 0.5 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG NCTC 5692 with ethR-knockout mutant ChEMBL. 17220416
MIC (functional) = 1 ug ml-1 Antimycobacterial activity against extensively drug-resistant Mycobacterium tuberculosis isolate 761 horboring rpoB S531L/Q510P, katG S315T/R463L, gyrA D94N/S95T, rrs G1484T by CLSI method ChEMBL. 20713679
MIC (functional) = 2 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG Pasteur with pMV261 vector ChEMBL. 17220416
MIC (functional) = 2 ug ml-1 Antimycobacterial activity against extensively drug-resistant Mycobacterium tuberculosis isolate 2301 horboring rpoB S531L, katG R463L/E217G, gyrA D94N/S95T, rrs A1401G by CLSI method ChEMBL. 20713679
MIC (functional) = 4 ug ml-1 Antimycobacterial activity against extensively drug-resistant Mycobacterium tuberculosis isolate 2911 horboring rpoB D516V, katG S315T/R463L, gyrA D94G/S95T/R128S/Y129C, rrs A1401G by CLSI method ChEMBL. 20713679
MIC (functional) = 4 ug ml-1 Antimycobacterial activity against extensively drug-resistant Mycobacterium tuberculosis isolate 625 horboring rpoB S531L/G566R/I569L, katG S315T/R463L, gyrA A90V/S95T, rrs A1401G by CLSI method ChEMBL. 20713679
MIC (functional) = 5 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG NCTC 5692 ChEMBL. 17220416
MIC (functional) = 5 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 21 days by broth microdilution method ChEMBL. 9428161
MIC (functional) = 5 ug ml-1 Antimycobacterial activity against wild-type Mycobacterium tuberculosis H37Rv expressing VV16 plasmid by agar dilution method ChEMBL. 17785510
MIC (functional) = 5 ug ml-1 Antimycobacterial activity against wild-type Mycobacterium tuberculosis Mt103 expressing VV16 plasmid by agar dilution method ChEMBL. 17785510
MIC (functional) = 10 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG str. Pasteur 1173P2 overexpressing ethR gene ChEMBL. 17220416
MIC (functional) > 10 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis MT1K ISO-22 mutant expressing VV16 plasmid by agar dilution method ChEMBL. 17785510
MIC (functional) > 10 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis MT1K ISO-33 mutant expressing VV16 plasmid by agar dilution method ChEMBL. 17785510
MIC (functional) > 16 ug ml-1 Antimycobacterial activity against extensively drug-resistant Mycobacterium tuberculosis isolate 2474 horboring rpoB H526Y, katG D329A/R463L, gyrA D94G/S95T, rrs A1401G by CLSI method ChEMBL. 20713679
MIC (functional) = 9 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days by MTT assay ChEMBL. 22361273
MIC (functional) = 18 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ChEMBL. 22280816
Potency (functional) 0.0977 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1122 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) 1.1883 uM PubChem BioAssay. qHTS assay for small molecule antagonists of the retinoid-related orphan receptor gamma (ROR-gamma) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.3282 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 27.0563 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 68.5896 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium tuberculosis 256277  
Annotator: crowther@u.washington.edu Comment: 2007-12-05 References: 10869356 10944230
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium tuberculosis 255910  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137 17227913
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137 17227913
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-10 References: 12406221
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium smegmatis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-10 References: 12406221
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium bovis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-10 References: 12406221
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-20 References: 11069675 12406221
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium smegmatis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-20 References: 12406221
response to drug (GO:0042493) decreased sensitivity toward (PATO:0001550) inferred from over expression (ECO:0000120) Mycobacterium bovis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-20 References: 12406221

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

922 literature references were collected for this gene.

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