Detailed information for compound 808559

Basic information

Technical information
  • TDR Targets ID: 808559
  • Name: (2-oxo-2-phenylethyl) 2-quinolin-8-ylsulfanyl acetate
  • MW: 337.392 | Formula: C19H15NO3S
  • H donors: 0 H acceptors: 3 LogP: 4.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1cccc2c1nccc2)OCC(=O)c1ccccc1
  • InChi: 1S/C19H15NO3S/c21-16(14-6-2-1-3-7-14)12-23-18(22)13-24-17-10-4-8-15-9-5-11-20-19(15)17/h1-11H,12-13H2
  • InChiKey: WQUDGLWZETZHQW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-oxo-2-phenyl-ethyl) 2-(8-quinolylsulfanyl)acetate
  • 2-(8-quinolylthio)acetic acid (2-oxo-2-phenylethyl) ester
  • 2-(8-quinolylthio)acetic acid (2-keto-2-phenyl-ethyl) ester
  • (2-oxo-2-phenyl-ethyl) 2-quinolin-8-ylsulfanylethanoate
  • 6035-84-3
  • Oprea1_514451
  • (Quinolin-8-ylsulfanyl)-acetic acid 2-oxo-2-phenyl-ethyl ester
  • BAS 01053251
  • BIM-0014597.P001
  • CBMicro_014505
  • ZINC00272489
  • MLS000563303
  • SMR000176409
  • Oprea1_717398

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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 steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
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 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nibrin 0.001 0.0035 0.0048
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1874 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0065 0.0089
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0498 0.0683
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.001 0.0065 0.0105
Loa Loa (eye worm) nuclear hormone receptor 0.001 0.0065 0.0105
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0111 0.018
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0035 0.0048
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1874 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0536 0.0864
Brugia malayi ecdysteroid receptor 0.0022 0.0498 0.0802
Schistosoma mansoni hypothetical protein 0.0015 0.0249 0.0342
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2521 0.3462
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1294 0.2086
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1294 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0065 0.0089
Loa Loa (eye worm) DR-78 0.001 0.0065 0.0105
Loa Loa (eye worm) beta-lactamase 0.0043 0.1294 0.2086
Brugia malayi hypothetical protein 0.001 0.0065 0.0105
Echinococcus granulosus geminin 0.0205 0.7282 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0111 0.018
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.1294 0.104
Mycobacterium leprae Probable lipase LipE 0.0043 0.1294 1
Schistosoma mansoni hypothetical protein 0.0015 0.0249 0.0342
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0319 0.0036
Brugia malayi orphan nuclear receptor NR2E1 0.001 0.0065 0.0105
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2521 0.3462
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.1294 0.104
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0498 0.0683
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0536 0.3978
Loa Loa (eye worm) hypothetical protein 0.0012 0.0111 0.018
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0498 0.0802
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0012 0.0111 0.018
Loa Loa (eye worm) hypothetical protein 0.0023 0.0536 0.0864
Brugia malayi nuclear receptor NHR-88 0.0022 0.0498 0.0802
Brugia malayi nuclear receptor RXR 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0853 0.1374
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0498 0.0683
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.001 0.0065 0.0089
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.1294 0.104
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0498 0.0683
Brugia malayi beta-lactamase 0.0043 0.1294 0.2086
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1294 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0536 0.2725
Brugia malayi hypothetical protein 0.001 0.0035 0.0056
Mycobacterium ulcerans lipase LipD 0.0043 0.1294 0.685
Mycobacterium tuberculosis Conserved protein 0.0043 0.1294 0.104
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.001 0.0065 0.0105
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0035 0.0056
Giardia lamblia Replication factor C, subunit 1 0.001 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1294 0.1777
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2521 0.4064
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2521 0.4064
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0536 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0498 0.0683
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0498 0.0683
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0249 0.0401
Loa Loa (eye worm) hypothetical protein 0.0017 0.0319 0.0514
Schistosoma mansoni nuclear receptor nhr-48 0.001 0.0065 0.0089
Echinococcus granulosus thyroid hormone receptor alpha 0.001 0.0065 0.0089
Loa Loa (eye worm) hypothetical protein 0.0017 0.0319 0.0514
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0498 0.0802
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0498 0.0683
Mycobacterium ulcerans beta-lactamase 0.0043 0.1294 0.685
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0249 0.0401
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2521 0.3462
Brugia malayi N-terminal motif family protein 0.0176 0.6204 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2521 0.3462
Echinococcus multilocularis GPCR, family 2 0.0015 0.0249 0.0342
Schistosoma mansoni nuclear hormone receptor 0.001 0.0065 0.0089
Brugia malayi hypothetical protein 0.0012 0.0111 0.018
Brugia malayi beta-lactamase family protein 0.0043 0.1294 0.2086
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0498 0.0802
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1294 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0498 0.0683
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2521 0.3462
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0536 0.0864
Onchocerca volvulus 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Schistosoma mansoni coup transcription factor 0.0022 0.0498 0.0683
Mycobacterium tuberculosis Conserved protein 0.0043 0.1294 0.104
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0249 0.0342
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1874 0.2573
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0536 0.0864
Brugia malayi Nuclear hormone receptor E75 0.001 0.0065 0.0105
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0498 0.0683
Brugia malayi conserved hypotetical protein 0.001 0.0065 0.0105
Brugia malayi Cytochrome P450 family protein 0.0032 0.0853 0.1374
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Brugia malayi hypothetical protein 0.0012 0.0111 0.018
Onchocerca volvulus 0.001 0.0065 0.0105
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0498 0.0802
Loa Loa (eye worm) nuclear receptor nhr-7B 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.0015 0.0249 0.0401
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0319 0.2258
Loa Loa (eye worm) hypothetical protein 0.0048 0.1481 0.2387
Brugia malayi hypothetical protein 0.001 0.0065 0.0105
Mycobacterium ulcerans hypothetical protein 0.0043 0.1294 0.685
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0498 0.0683
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0498 0.0802
Treponema pallidum DNA ligase (lig) 0.001 0.0035 0.5
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.001 0.0065 0.0089
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1294 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0498 0.0802
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0498 0.0802
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0498 0.0683
Schistosoma mansoni topbp1 0.001 0.0035 0.0048
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1294 0.1777
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0035 0.0048
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0536 0.2725
Echinococcus granulosus Nuclear hormone receptor HR96 0.001 0.0065 0.0089
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0035 0.0185
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0249 0.0342
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0498 0.0802
Brugia malayi nuclear hormone receptor 0.0022 0.0498 0.0802
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.001 0.0065 0.0105
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0498 0.0802
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0498 0.0683
Loa Loa (eye worm) hypothetical protein 0.0012 0.0111 0.018
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1294 1
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0498 0.0683
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1874 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0111 0.018
Onchocerca volvulus 0.0043 0.1294 0.2086
Toxoplasma gondii ABC1 family protein 0.0043 0.1294 0.6908
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0498 0.0802
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.0012 0.0111 0.018
Loa Loa (eye worm) hypothetical protein 0.0033 0.0911 0.1468
Brugia malayi ecdysone receptor 0.001 0.0065 0.0105
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0498 0.0683
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1294 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0012 0.0111 0.0153
Loa Loa (eye worm) hypothetical protein 0.0017 0.0319 0.0514
Brugia malayi TAR-binding protein 0.0076 0.2521 0.4064
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.1294 0.104
Loa Loa (eye worm) nuclear receptor NHR-67 0.001 0.0065 0.0105
Onchocerca volvulus 0.0043 0.1294 0.2086
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.6204 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1874 0.2573
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0012 0.0111 0.0153
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1294 0.2086
Schistosoma mansoni nuclear hormone receptor 0.001 0.0065 0.0089
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0498 0.0683
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0498 0.0802
Brugia malayi DKFZp564C0469 protein 0.001 0.0035 0.0056
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0536 0.2725
Loa Loa (eye worm) RNA binding protein 0.0076 0.2521 0.4064
Loa Loa (eye worm) hypothetical protein 0.0017 0.0319 0.0514
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0498 0.0802
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0012 0.0111 0.0153
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0498 0.0683
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Loa Loa (eye worm) hypothetical protein 0.0023 0.0536 0.0864
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0498 0.0683
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Trichomonas vaginalis esterase, putative 0.0043 0.1294 1
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0498 0.0683
Echinococcus granulosus Nuclear hormone receptor HR96 0.001 0.0065 0.0089
Echinococcus multilocularis Nuclear hormone receptor HR96 0.001 0.0065 0.0089
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0498 0.0802
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Brugia malayi beta-lactamase family protein 0.0043 0.1294 0.2086
Brugia malayi nuclear hormone receptor family member odr-7 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0536 0.2725
Echinococcus multilocularis Nuclear hormone receptor HR96 0.001 0.0065 0.0089
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1294 0.1777
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0498 0.0683
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0536 0.0259
Schistosoma mansoni hypothetical protein 0.0033 0.0911 0.125
Brugia malayi nuclear hormone receptor family member nhr-6 0.001 0.0065 0.0105
Echinococcus granulosus GPCR family 2 0.0015 0.0249 0.0342
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0911 0.1468
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0536 0.2725
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.1294 0.104
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1294 0.685
Schistosoma mansoni hypothetical protein 0.0205 0.7282 1
Brugia malayi nuclear receptor RXR 0.0012 0.0111 0.018
Loa Loa (eye worm) hypothetical protein 0.0023 0.0536 0.0864
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0035 0.0185
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1874 0.2573
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0498 0.0683
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.001 0.0065 0.0089
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1294 1
Brugia malayi nuclear receptor NHR-88 0.001 0.0065 0.0105
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1481 0.2387
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0498 0.0683
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1294 0.685
Echinococcus multilocularis nuclear receptor nhr 48 0.001 0.0065 0.0089
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0111 0.018
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0536 0.3978
Onchocerca volvulus 0.0043 0.1294 0.2086
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0498 0.0802
Schistosoma mansoni nuclear receptor 0.001 0.0065 0.0089
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1294 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1294 1
Leishmania major hypothetical protein, conserved 0.0043 0.1294 0.567
Echinococcus granulosus nuclear receptor nhr 48 0.001 0.0065 0.0089
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1874 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0498 0.0802
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0498 0.0802
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0319 0.1547
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0498 0.0683
Schistosoma mansoni topbp1 0.001 0.0035 0.0048
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0498 0.0683
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0498 0.0683
Mycobacterium ulcerans hypothetical protein 0.0023 0.0536 0.2725
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0498 0.0683
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0498 0.0802
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.1294 0.104
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0498 0.0802
Echinococcus multilocularis geminin 0.0205 0.7282 1
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0498 0.0802
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1874 0.2573
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0498 0.0683
Brugia malayi tailless protein 0.001 0.0065 0.0105
Schistosoma mansoni hypothetical protein 0.0015 0.0249 0.0342
Mycobacterium tuberculosis Conserved protein 0.0043 0.1294 0.104
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0498 0.0802
Brugia malayi RNA binding protein 0.0076 0.2521 0.4064
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1874 0.1636
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2521 0.3462
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0319 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0249 0.0342
Onchocerca volvulus 0.0022 0.0498 0.0802
Loa Loa (eye worm) hypothetical protein 0.0176 0.6204 1
Brugia malayi hypothetical protein 0.001 0.0035 0.0056
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1294 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0249 0.0342
Loa Loa (eye worm) hypothetical protein 0.0043 0.1294 0.2086
Onchocerca volvulus 0.0023 0.0536 0.0864
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0498 0.0802
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0536 0.2725
Schistosoma mansoni DNA ligase IV 0.001 0.0035 0.0048
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0498 0.0683
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0498 0.0683
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0536 0.2725
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1481 0.2387
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0498 0.0802
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0056
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0249 0.0401
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2521 0.4064
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0111 0.0153
Brugia malayi Nuclear hormone receptor E75 0.001 0.0065 0.0105
Schistosoma mansoni zinc finger protein 0.001 0.0065 0.0089
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0319 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0536 0.0259
Schistosoma mansoni nuclear receptor 0.001 0.0065 0.0089
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0498 0.0802
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0498 0.0802
Brugia malayi nuclear receptor NHR-67 0.001 0.0065 0.0105
Echinococcus granulosus replication factor c subunit 1 0.001 0.0035 0.0048
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.001 0.0065 0.0089
Schistosoma mansoni hypothetical protein 0.0205 0.7282 1
Schistosoma mansoni hypothetical protein 0.0015 0.0249 0.0342
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0498 0.0802
Onchocerca volvulus 0.001 0.0035 0.0056
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2521 0.3462
Brugia malayi topoisomerase 0.001 0.0035 0.0056
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0105
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0035 0.5
Brugia malayi steroid hormone receptor 0.0022 0.0498 0.0802
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0035 0.0056
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1874 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0319 0.0514
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0498 0.0802
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0498 0.0683
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1481 0.2387
Loa Loa (eye worm) hypothetical protein 0.0022 0.0498 0.0802
Brugia malayi nuclear hormone receptor 0.001 0.0065 0.0105
Echinococcus granulosus nibrin 0.001 0.0035 0.0048
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0498 0.0683
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0498 0.0802
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.1294 0.104
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.001 0.0065 0.0089
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1294 0.1777

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-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-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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM 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) = 19.95262315 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
Potency (functional) = 8.9125 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) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 19.9526 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 29.0929 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) 29.0929 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 32.6427 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 (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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 Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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