Detailed information for compound 1269909

Basic information

Technical information
  • TDR Targets ID: 1269909
  • Name: methyl (1R,6S,6aS)-2-(benzoyl)-6-(3-dimethyla mino-2,3-dioxopropyl)-5-oxo-1-(phenylmethyl)- 6,6a-dihydro-3H-cyclopenta[c]pyrrole-1-carbox ylate
  • MW: 488.532 | Formula: C28H28N2O6
  • H donors: 0 H acceptors: 5 LogP: 1.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
  • InChi: 1S/C28H28N2O6/c1-29(2)26(34)23(32)15-21-22(31)14-20-17-30(25(33)19-12-8-5-9-13-19)28(24(20)21,27(35)36-3)16-18-10-6-4-7-11-18/h4-14,21,24H,15-17H2,1-3H3/t21-,24-,28-/m1/s1
  • InChiKey: NOFMWORTXYSFEE-ATEJDMMGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (1R,6S,6aS)-2-(benzoyl)-6-(3-dimethylamino-2,3-dioxo-propyl)-5-oxo-1-(phenylmethyl)-6,6a-dihydro-3H-cyclopenta[c]pyrrole-1-carboxylate
  • (1R,6S,6aS)-6-(3-dimethylamino-2,3-dioxopropyl)-5-oxo-2-(oxo-phenylmethyl)-1-(phenylmethyl)-6,6a-dihydro-3H-cyclopenta[c]pyrrole-1-carboxylic acid methyl ester
  • (1R,6S,6aS)-2-(benzoyl)-1-(benzyl)-6-(3-dimethylamino-2,3-diketo-propyl)-5-keto-6,6a-dihydro-3H-cyclopenta[c]pyrrole-1-carboxylic acid methyl ester
  • methyl (1R,6S,6aS)-6-(3-dimethylamino-2,3-dioxo-propyl)-5-oxo-2-phenylcarbonyl-1-(phenylmethyl)-6,6a-dihydro-3H-cyclopenta[c]pyrrole-1-carboxylate
  • SMR000388772
  • MLS000563808
  • UPCMLD02APSI002046
  • NCGC00074568-01
  • SDCCGMLS-0091038.P001
  • CMLD1_000312

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB Starlite/ChEMBL No references
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Chlamydia trachomatis replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium ulcerans replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Wolbachia endosymbiont of Brugia malayi recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
Schistosoma mansoni Replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Chlamydia trachomatis recombinase RecA Get druggable targets OG5_130095 All targets in OG5_130095
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum replicative DNA helicase (dnaB) Get druggable targets OG5_131890 All targets in OG5_131890
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Treponema pallidum recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. Get druggable targets OG5_130095 All targets in OG5_130095
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. Get druggable targets OG5_130095 All targets in OG5_130095
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum replicative DNA helicase (dnaB) 0.0467 0.1102 1
Schistosoma mansoni hypothetical protein 0.0043 0.0064 0.0299
Loa Loa (eye worm) twinkle helicase 0.0133 0.0284 0.7022
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0032 0.54
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0064 0.0254
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0037 0.0916
Trypanosoma cruzi DNA repair protein, putative 0.004 0.0056 1
Chlamydia trachomatis replicative DNA helicase 0.0467 0.1102 0.1952
Brugia malayi intermediate filament protein 0.0033 0.0037 0.0916
Loa Loa (eye worm) hypothetical protein 0.0032 0.0036 0.088
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0064 0.0299
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. 0.3756 0.9175 0.9174
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0032 1
Entamoeba histolytica fatty acid elongase, putative 0.0241 0.0548 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0037 0.0916
Loa Loa (eye worm) hypothetical protein 0.003 0.0032 0.0787
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0004 0.0099
Echinococcus multilocularis musashi 0.0033 0.0037 0.014
Echinococcus multilocularis lamin 0.0033 0.0037 0.014
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1853 0.4505 0.4503
Mycobacterium leprae Conserved hypothetical protein 0.1376 0.3334 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0104 0.2562
Schistosoma mansoni lamin 0.0033 0.0037 0.0166
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1853 0.4505 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0405 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0032 0.0062
Brugia malayi hypothetical protein 0.003 0.0032 0.0787
Entamoeba histolytica fatty acid elongase, putative 0.0241 0.0548 1
Entamoeba histolytica fatty acid elongase, putative 0.0241 0.0548 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0104 0.0499
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2002 0.848
Trypanosoma cruzi DNA repair protein, putative 0.004 0.0056 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0467 0.1102 0.1952
Brugia malayi hypothetical protein 0.0043 0.0064 0.1575
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1853 0.4505 1
Onchocerca volvulus 0.0182 0.0405 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0037 0.0916
Leishmania major hypothetical protein, conserved 0.003 0.0032 1
Echinococcus multilocularis lamin dm0 0.0033 0.0037 0.014
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0032 0.54
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2002 1
Schistosoma mansoni Replicative DNA helicase 0.0467 0.1102 0.5497
Echinococcus multilocularis tumor protein p63 0.0408 0.0958 0.4051
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.004 0.0056 1
Brugia malayi hypothetical protein 0.002 0.0005 0.0134
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1853 0.4505 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1853 0.4505 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0004 0.0099
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0032 0.54
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0064 0.0299
Echinococcus granulosus intermediate filament protein 0.0033 0.0037 0.0166
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0004 0.0099
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1853 0.4505 1
Echinococcus granulosus tumor protein p63 0.0408 0.0958 0.4777
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.236 1
Brugia malayi hypothetical protein 0.0182 0.0405 1
Entamoeba histolytica fatty acid elongase, putative 0.0241 0.0548 1
Echinococcus granulosus lamin dm0 0.0033 0.0037 0.0166
Entamoeba histolytica fatty acid elongase, putative 0.0241 0.0548 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0037 0.0166
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1853 0.4505 1
Echinococcus granulosus lamin 0.0033 0.0037 0.0166
Schistosoma mansoni lamin 0.0033 0.0037 0.0166
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1853 0.4505 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0032 0.0062
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2002 1
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0467 0.1102 0.1952
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0032 0.0062
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0037 0.0916
Onchocerca volvulus 0.006 0.0104 0.1812
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0467 0.1102 0.27

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-cyp1a2 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) 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) < 0.018 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
AC50 (functional) = 7.943282347 uM 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) = 110.5 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
EC50 (functional) = 5.12 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950] ChEMBL. No reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 1.4125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 5.8048 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) 7.3078 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 (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 10.4179 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.0441 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.9744 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 25.929 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 56.2341 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) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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