Detailed information for compound 129081

Basic information

Technical information
  • TDR Targets ID: 129081
  • Name: 2-phenylacetic acid
  • MW: 136.148 | Formula: C8H8O2
  • H donors: 1 H acceptors: 2 LogP: 1.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1ccccc1
  • InChi: 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
  • InChiKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-phenylethanoic acid
  • phenylacetic acid
  • Benzoic Acid
  • 103-82-2
  • 51146-16-8
  • CHEBI:30745
  • .alpha.-Toluic acid
  • NCI60_002571
  • .omega.-Phenylacetic acid
  • NSC125718
  • AIDS-017618
  • AIDS017618
  • NSC139637
  • PAA
  • Benzeneacetiic acid
  • Benzylformic acid
  • C07086
  • W287814_ALDRICH
  • P6061_SIGMA
  • PAC
  • alpha-Tolylic acid
  • NCI60_000596
  • InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
  • PHENYL-ACETIC ACID
  • W287806_ALDRICH
  • 4-09-00-01614 (Beilstein Handbook Reference)
  • AI3-08920
  • Acetic acid, phenyl-
  • BRN 1099647
  • Benzenacetic acid
  • Benzeneacetic acid
  • Benzylcarboxylic acid
  • EINECS 203-148-6
  • FEMA No. 2878
  • HSDB 5010
  • Kyselina fenyloctova [Czech]
  • NSC 125718
  • Phenylacetic acid (natural)
  • Phenylethanoic acid
  • Phenyllacetic acid
  • alpha-Toluic acid
  • P16621_ALDRICH
  • STK297835
  • NCGC00159477-02

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase, putative 0.00431158 0.00149891 0.0043204
Toxoplasma gondii type I fatty acid synthase, putative 0.00516721 0.0106429 0.0306768
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0164683 0.131416 0.378791
Loa Loa (eye worm) hypothetical protein 0.0129708 0.0940393 0.256863
Schistosoma mansoni transketolase 0.0366351 0.346937 1
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0129708 0.0940393 0.271056
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.00919788 0.0537183 0.146728
Loa Loa (eye worm) hypothetical protein 0.00431158 0.00149891 0.00409418
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0113834 0.0770742 0.222156
Brugia malayi transketolase 0.0366351 0.346937 0.346937
Echinococcus granulosus poly (ADP ribose) polymerase 0.00437094 0.0021333 0.00614896
Plasmodium falciparum transketolase 0.0278356 0.252897 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0129708 0.0940393 0.271056
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.00516721 0.0106429 0.0290705
Brugia malayi Alcohol dehydrogenase class III 0.00516721 0.0106429 0.0106429
Echinococcus granulosus WGR domain containing protein 0.00437094 0.0021333 0.00614896
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0129708 0.0940393 0.256863
Onchocerca volvulus Putative alcohol dehydrogenase 0.00516721 0.0106429 0.114872
Echinococcus multilocularis poly (ADP ribose) polymerase 0.00688128 0.028961 0.0834764
Leishmania major histone deacetylase, putative 0.00431158 0.00149891 0.00409418
Mycobacterium ulcerans dehydrogenase 0.00516721 0.0106429 0.0290705
Mycobacterium leprae Probable oxidireductase 0.00516721 0.0106429 0.0306768
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0129708 0.0940393 0.271056
Trichomonas vaginalis transketolase, putative 0.0366351 0.346937 1
Schistosoma mansoni tankyrase 0.00469581 0.00560512 0.016156
Echinococcus multilocularis histone deacetylase 7 0.00431158 0.00149891 0.0043204
Brugia malayi Histone deacetylase family protein 0.00431158 0.00149891 0.00149891
Trichomonas vaginalis transketolase, putative 0.0278356 0.252897 0.724493
Loa Loa (eye worm) histone deacetylase 0.00431158 0.00149891 0.00409418
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0129708 0.0940393 0.271056
Trypanosoma brucei oxidoreductase, putative 0.00516721 0.0106429 0.0306768
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0384289 0.366107 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0129708 0.0940393 0.271056
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.00516721 0.0106429 0.0306768
Entamoeba histolytica transketolase, putative 0.0366351 0.346937 0.946824
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.00516721 0.0106429 0.0306768
Echinococcus multilocularis histone deacetylase 6 0.00431158 0.00149891 0.0043204
Trichomonas vaginalis alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0147592
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0160856 0.127327 0.337644
Plasmodium vivax histone deacetylase, putative 0.00431158 0.00149891 0.00592693
Echinococcus granulosus histone deacetylase 6 0.00431158 0.00149891 0.0043204
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0180736 0.148572 0.428241
Brugia malayi WGR domain containing protein 0.0113834 0.0770742 0.0770742
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0180736 0.148572 0.428241
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.00516721 0.0106429 0.0290705
Leishmania major oxidoreductase-like protein 0.00516721 0.0106429 0.0290705
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0129708 0.0940393 0.256863
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0129708 0.0940393 0.256863
Treponema pallidum transketolase 0.0278356 0.252897 1
Mycobacterium ulcerans pyruvate dehydrogenase E1 component AceE 0.0100261 0.062569 0.170904
Mycobacterium ulcerans NADPH quinone oxidoreductase FadB4 0.00516721 0.0106429 0.0290705
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0129708 0.0940393 0.0940393
Brugia malayi N-terminal motif family protein 0.00585667 0.0180111 0.0180111
Trypanosoma cruzi transketolase, putative 0.0366351 0.346937 1
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0129708 0.0940393 0.271056
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0129708 0.0940393 0.371848
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0129708 0.0940393 0.271056
Echinococcus granulosus histone deacetylase 6 0.00431158 0.00149891 0.0043204
Trypanosoma cruzi nuclear receptor binding factor, putative 0.00516721 0.0106429 0.0306768
Brugia malayi Telomerase reverse transcriptase 0.00545418 0.0137097 0.0137097
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0180736 0.148572 0.410146
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.00516721 0.0106429 0.0306768
Schistosoma mansoni zinc binding dehydrogenase 0.00516721 0.0106429 0.0306768
Loa Loa (eye worm) hypothetical protein 0.0113834 0.0770742 0.210524
Giardia lamblia Transketolase 0.0278356 0.252897 0.5
Onchocerca volvulus 0.0087995 0.0494608 1
Entamoeba histolytica transketolase, putative 0.0278356 0.252897 0.685967
Mycobacterium leprae Probable alcohol dehydrogenase AdhA 0.00516721 0.0106429 0.0306768
Trypanosoma brucei histone deacetylase, putative 0.00431158 0.00149891 0.0043204
Leishmania major d-xylulose reductase, putative 0.0384289 0.366107 1
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0180736 0.148572 0.428241
Entamoeba histolytica transketolase, chloroplast, putative 0.0129708 0.0940393 0.245309
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.00516721 0.0106429 0.0290705
Brugia malayi Tnks protein 0.00469581 0.00560512 0.00560512
Brugia malayi Histone deacetylase family protein 0.00431158 0.00149891 0.00149891
Loa Loa (eye worm) hypothetical protein 0.00585667 0.0180111 0.0491962
Toxoplasma gondii histone deacetylase HDAC1 0.00431158 0.00149891 0.0043204
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0180736 0.148572 0.405817
Mycobacterium ulcerans quinone oxidoreductase 0.00516721 0.0106429 0.0290705
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.00516721 0.0106429 0.0106429
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0129708 0.0940393 0.256863
Mycobacterium leprae Probable polyketide synthase Pks1 0.00516721 0.0106429 0.0306768
Echinococcus multilocularis histone deacetylase 6 0.00431158 0.00149891 0.0043204
Mycobacterium ulcerans short-chain dehydrogenase 0.0384289 0.366107 1
Entamoeba histolytica transketolase, putative 0.0366351 0.346937 0.946824
Chlamydia trachomatis transketolase 0.0366351 0.346937 1
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.00516721 0.0106429 0.0306768
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.00516721 0.0106429 0.0106429
Trypanosoma brucei histone deacetylase 3 0.00431158 0.00149891 0.0043204
Plasmodium vivax transketolase, putative 0.0278356 0.252897 1
Trypanosoma cruzi oxidoreductase, putative 0.00516721 0.0106429 0.0306768
Trypanosoma cruzi transketolase, putative 0.0100261 0.062569 0.180347
Loa Loa (eye worm) alcohol dehydrogenase class III 0.00516721 0.0106429 0.0290705
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0139743
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0129708 0.0940393 0.247987
Trypanosoma brucei poly(adp-ribose) polymerase 0.0113834 0.0770742 0.222156
Schistosoma mansoni histone deacetylase hda2 0.00431158 0.00149891 0.0043204
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0113834 0.0770742 0.222156
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0366351 0.346937 1
Plasmodium vivax histone deacetylase 2, putative 0.00431158 0.00149891 0.00592693
Loa Loa (eye worm) hypothetical protein 0.00431158 0.00149891 0.00409418
Toxoplasma gondii transketolase 0.0366351 0.346937 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0129708 0.0940393 0.371848
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.00516721 0.0106429 0.0306768
Leishmania major zinc binding dehydrogenase-like protein 0.00516721 0.0106429 0.0290705
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.00516721 0.0106429 0.0306768
Mycobacterium ulcerans polyketide synthase 0.00516721 0.0106429 0.0290705
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0129708 0.0940393 0.0940393
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase Adh 0.00516721 0.0106429 0.0290705
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.00516721 0.0106429 0.0290705
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.00516721 0.0106429 0.0306768
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0129708 0.0940393 0.271056
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.00516721 0.0106429 0.0306768
Onchocerca volvulus 0.00516721 0.0106429 0.114872
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0113834 0.0770742 0.222156
Echinococcus granulosus histone deacetylase 7 0.00431158 0.00149891 0.0043204
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.00516721 0.0106429 0.0306768
Loa Loa (eye worm) histone deacetylase 7A 0.00431158 0.00149891 0.00409418
Loa Loa (eye worm) hypothetical protein 0.0129708 0.0940393 0.256863
Wolbachia endosymbiont of Brugia malayi transketolase 0.0366351 0.346937 1
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.00516721 0.0106429 0.0290705
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0160856 0.127327 0.367002
Loa Loa (eye worm) hypothetical protein 0.0384289 0.366107 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.00585667 0.0180111 0.282881
Echinococcus granulosus tankyrase 0.00469581 0.00560512 0.016156
Trypanosoma brucei chrX additional, unordered contigs 0.0129708 0.0940393 0.271056
Brugia malayi Serotonin receptor 0.0977439 1 1
Trypanosoma brucei oxidoreductase, putative 0.00516721 0.0106429 0.0306768
Mycobacterium ulcerans pyruvate dehydrogenase subunit E1 0.0100261 0.062569 0.170904
Leishmania major quinone oxidoreductase, putative 0.00516721 0.0106429 0.0290705
Echinococcus granulosus histone deacetylase 0.00431158 0.00149891 0.0043204
Trypanosoma brucei transketolase, putative 0.0366351 0.346937 1
Loa Loa (eye worm) hypothetical protein 0.0366351 0.346937 0.947638
Echinococcus multilocularis transketolase 0.0366351 0.346937 1
Mycobacterium ulcerans NADP-dependent alcohol dehydrogenase AdhC 0.00516721 0.0106429 0.0290705
Echinococcus granulosus poly ADP ribose polymerase 1 0.0160856 0.127327 0.367002
Mycobacterium ulcerans oxidoreductase FadB5 0.00516721 0.0106429 0.0290705
Trypanosoma brucei histone deacetylase 4 0.00431158 0.00149891 0.0043204
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0160856 0.127327 0.367002
Echinococcus granulosus poly adp ribose polymerase 2 0.0113834 0.0770742 0.222156
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0129708 0.0940393 0.271056
Schistosoma mansoni transketolase 0.0366351 0.346937 1
Mycobacterium leprae PROBABLE NADP-DEPENDENT ALCOHOL DEHYDROGENASE ADHC 0.00516721 0.0106429 0.0306768
Mycobacterium ulcerans transketolase 0.0366351 0.346937 0.947638
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0113834 0.0770742 0.222156
Trypanosoma cruzi histone deacetylase, putative 0.00431158 0.00149891 0.0043204
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0180736 0.148572 0.587481
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.00791836 0.0400441 0.78528
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0129708 0.0940393 0.271056
Trichomonas vaginalis alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0147592
Schistosoma mansoni histone deacetylase 4 5 0.00431158 0.00149891 0.0043204
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.00516721 0.0106429 0.0306768
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0129708 0.0940393 0.271056
Schistosoma mansoni alcohol dehydrogenase 0.00516721 0.0106429 0.0306768
Mycobacterium ulcerans quinone reductase Qor 0.00516721 0.0106429 0.0290705
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0290705
Echinococcus granulosus pyruvate dehydrogenase 0.0129708 0.0940393 0.271056
Trypanosoma cruzi transketolase, putative 0.0366351 0.346937 1
Leishmania major oxidoreductase, putative 0.00516721 0.0106429 0.0290705
Echinococcus granulosus histone deacetylase 6 0.00431158 0.00149891 0.0043204
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0180736 0.148572 0.587481
Trypanosoma cruzi histone deacetylase, putative 0.00431158 0.00149891 0.0043204
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0129708 0.0940393 0.0940393
Echinococcus multilocularis transketolase 0.0366351 0.346937 1
Leishmania major transketolase 0.0366351 0.346937 0.947638
Schistosoma mansoni poly [ADP-ribose] polymerase 0.00668754 0.0268905 0.0775085
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.00516721 0.0106429 0.0306768
Mycobacterium ulcerans Zn-dependent alcohol dehydrogenase, AdhX 0.00516721 0.0106429 0.0290705
Entamoeba histolytica transketolase, putative 0.0366351 0.346937 0.946824
Leishmania major histone deacetylase, putative 0.00431158 0.00149891 0.00409418
Echinococcus multilocularis histone deacetylase 0.00431158 0.00149891 0.0043204
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.00516721 0.0106429 0.0290705
Brugia malayi WGR domain containing protein 0.0160856 0.127327 0.127327
Trypanosoma cruzi nuclear receptor binding factor, putative 0.00516721 0.0106429 0.0306768
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0129708 0.0940393 0.371848
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0129708 0.0940393 0.271056
Echinococcus multilocularis histone deacetylase 6 0.00431158 0.00149891 0.0043204
Trypanosoma cruzi oxidoreductase, putative 0.00516721 0.0106429 0.0306768
Loa Loa (eye worm) hypothetical protein 0.00516721 0.0106429 0.0290705
Loa Loa (eye worm) hypothetical protein 0.00907318 0.0523856 0.143088
Trichomonas vaginalis alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0147592
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0129708 0.0940393 0.371848
Loa Loa (eye worm) hypothetical protein 0.00516721 0.0106429 0.0290705
Mycobacterium tuberculosis Pyruvate dehydrogenase E1 component AceE (pyruvate decarboxylase) (pyruvate dehydrogenase) (pyruvic dehydrogenase) 0.0100261 0.062569 0.154407
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.00516721 0.0106429 0.0139743
Loa Loa (eye worm) tnks protein 0.00469581 0.00560512 0.0153101
Mycobacterium ulcerans oxidoreductase 0.00516721 0.0106429 0.0290705
Plasmodium falciparum histone deacetylase 2 0.00431158 0.00149891 0.00592693
Echinococcus granulosus transketolase 0.0366351 0.346937 1
Mycobacterium ulcerans quinone oxidoreductase 0.00516721 0.0106429 0.0290705
Echinococcus multilocularis pyruvate dehydrogenase 0.0129708 0.0940393 0.271056
Toxoplasma gondii quinone oxidoreductase, putative 0.00516721 0.0106429 0.0306768
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0366351 0.346937 1
Schistosoma mansoni histone deacetylase 4 5 0.00431158 0.00149891 0.0043204
Echinococcus granulosus transketolase 0.0366351 0.346937 1
Plasmodium falciparum histone deacetylase, putative 0.00431158 0.00149891 0.00592693
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.00516721 0.0106429 0.0290705
Echinococcus multilocularis tankyrase 0.00469581 0.00560512 0.016156
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0129708 0.0940393 0.271056

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 112 umol/min/mg Activity at human recombinant PON1 assessed as hydrolysis of lactone ring at 1 mM by Ellman's method ChEMBL. 18572410
GI50 (functional) -4.943 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 5 ug ml-1 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 infected in human erythrocytes after 48 hrs by [3]H-hypoxanthine incorporation assay ChEMBL. 20307077
IC50 (binding) = 96 uM Inhibition of aldose reductase ChEMBL. 17870536
IC50 (binding) = 96 uM Inhibition of aldose reductase ChEMBL. 17870536
Inhibition (binding) = 18.21 % Inhibition of diphenolase activity of mushroom tyrosinase using L-dopa as substrate at 3 mM by spectrophotometric assay ChEMBL. 25913862
Inhibition (binding) = 19.69 % Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate at 3 mM by spectrophotometric assay ChEMBL. 25913862
Inhibition (binding) = 39.38 % Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate at 6 mM by spectrophotometric assay ChEMBL. 25913862
Inhibition (binding) = 41.58 % Inhibition of diphenolase activity of mushroom tyrosinase using L-dopa as substrate at 6 mM by spectrophotometric assay ChEMBL. 25913862
Inhibition (binding) = 55.44 % Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate at 9 mM by spectrophotometric assay ChEMBL. 25913862
Inhibition (binding) = 58.08 % Inhibition of diphenolase activity of mushroom tyrosinase using L-dopa as substrate at 9 mM by spectrophotometric assay ChEMBL. 25913862
Kd (binding) > 50 mM Binding affinity against Lck SH2 domain ChEMBL. 10476877
Kd (binding) > 50 mM Binding affinity against Lck SH2 domain ChEMBL. 10476877
log Pe (ADMET) = -4.54 Permeability across PAMPA membrane after 7 hrs ChEMBL. 17300161
Log PNalk = -1.6 Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system ChEMBL. 15857133
LogP = 1.41 Partition coefficient, log P of the compound ChEMBL. 17300161
Potency (functional) 30.7002 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 20307077

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

7 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.