Detailed information for compound 154476

Basic information

Technical information
  • TDR Targets ID: 154476
  • Name: 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)meth oxy]phenyl]-3,3-dimethyl-5-oxopentanoic acid
  • MW: 426.502 | Formula: C25H30O6
  • H donors: 2 H acceptors: 5 LogP: 4.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(COc2ccc(cc2)C(=O)CC(CC(=O)O)(C)C)ccc(c1O)C(=O)C
  • InChi: 1S/C25H30O6/c1-5-6-21-18(9-12-20(16(2)26)24(21)30)15-31-19-10-7-17(8-11-19)22(27)13-25(3,4)14-23(28)29/h7-12,30H,5-6,13-15H2,1-4H3,(H,28,29)
  • InChiKey: ANWAQRSDVXLJLR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[4-[(4-acetyl-3-hydroxy-2-propyl-phenyl)methoxy]phenyl]-3,3-dimethyl-5-oxo-pentanoic acid
  • 5-[4-[(4-ethanoyl-3-hydroxy-2-propyl-phenyl)methoxy]phenyl]-3,3-dimethyl-5-oxo-pentanoic acid
  • 5-[4-(4-acetyl-3-hydroxy-2-propyl-benzyl)oxyphenyl]-5-keto-3,3-dimethyl-valeric acid

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
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.3361 0.5264 1
Trichomonas vaginalis D-aminoacylase, putative 0.0998 0.1553 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.1613 0.2519 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.022 0.136
Schistosoma mansoni hypothetical protein 0.0045 0.0056 0.0363
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0022 0.002 0.0066
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0022 0.002 0.0066
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0045 0.0056 0.0302
Trichomonas vaginalis penicillin-binding protein, putative 0.0998 0.1553 1
Schistosoma mansoni hypothetical protein 0.0047 0.0059 0.0383
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0022 0.002 0.0128
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Trypanosoma brucei beta lactamase 0.1613 0.2519 1
Trypanosoma cruzi hypothetical protein, conserved 0.0998 0.1553 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0998 0.1553 0.1545
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.022 0.136
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0059 0.0258
Brugia malayi N-terminal motif family protein 0.0182 0.0272 0.1698
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0022 0.002 0.0066
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Trypanosoma brucei hypothetical protein, conserved 0.0998 0.1553 0.6149
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.0135 0.0813
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0998 0.1553 0.1545
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.1613 0.2519 0.2512
Echinococcus multilocularis beta LACTamase domain containing family member 0.0998 0.1553 1
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0022 0.002 0.0066
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.0135 0.0813
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0022 0.002 0.0066
Brugia malayi hypothetical protein 0.0101 0.0144 0.0868
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0513 0.0791 0.5064
Schistosoma mansoni GTP-binding protein alpha subunit 0.0022 0.002 0.0128
Leishmania major hypothetical protein, conserved 0.0998 0.1553 1
Loa Loa (eye worm) beta-lactamase 0.0998 0.1553 1
Plasmodium vivax hypothetical protein, conserved 0.0998 0.1553 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.001 0.0063
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0022 0.002 0.0066
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0022 0.002 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0513 0.0791 0.5095
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.0135 0.0752
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0066
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0045 0.0056 0.0302
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0022 0.002 0.0066
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0022 0.002 0.0128
Mycobacterium ulcerans lipoprotein LpqF 0.1613 0.2519 0.2604
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0066
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0022 0.002 0.0066
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0022 0.002 0.0066
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0175 0.1069
Brugia malayi MH2 domain containing protein 0.0121 0.0175 0.1069
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.022 0.136
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.0272 0.1643
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0175 0.1069
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0998 0.1553 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0998 0.1553 1
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.0145 0.0879
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0066
Toxoplasma gondii ABC1 family protein 0.0998 0.1553 1
Mycobacterium tuberculosis Conserved protein 0.0998 0.1553 0.1545
Loa Loa (eye worm) hypothetical protein 0.0182 0.0272 0.1698
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.3361 0.5264 0.5259
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0022 0.002 0.0066
Loa Loa (eye worm) hypothetical protein 0.0102 0.0145 0.0879
Trypanosoma cruzi hypothetical protein, conserved 0.0998 0.1553 1
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0022 0.002 0.0066
Trichomonas vaginalis D-aminoacylase, putative 0.0998 0.1553 1
Mycobacterium tuberculosis Probable lipase LipD 0.0998 0.1553 0.1545
Schistosoma mansoni hypothetical protein 0.0047 0.0059 0.0383
Onchocerca volvulus 0.0998 0.1553 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0059 0.0322
Giardia lamblia Kinase, PLK 0.0095 0.0135 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0998 0.1553 0.1545
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Trypanosoma cruzi PAB1-binding protein , putative 0.0101 0.0144 0.0868
Schistosoma mansoni hypothetical protein 0.0102 0.0145 0.0937
Plasmodium vivax ataxin-2 like protein, putative 0.0101 0.0144 0.0868
Loa Loa (eye worm) G protein alpha subunit 3 0.0022 0.002 0.0066
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0022 0.002 0.0066
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0022 0.002 0.0128
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0059 0.0322
Brugia malayi hypothetical protein 0.0022 0.002 0.0066
Mycobacterium tuberculosis Conserved protein 0.0998 0.1553 0.1545
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0022 0.002 0.0066
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0513 0.0791 0.5064
Plasmodium falciparum ataxin-2 like protein, putative 0.0101 0.0144 1
Onchocerca volvulus 0.0998 0.1553 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0022 0.002 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0513 0.0791 0.5095
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0059 0.0322
Loa Loa (eye worm) hypothetical protein 0.0047 0.0059 0.0322
Onchocerca volvulus 0.0998 0.1553 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.0135 1
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0022 0.002 0.0066
Mycobacterium tuberculosis Probable lipase LipE 0.0998 0.1553 0.1545
Plasmodium falciparum ataxin-2 like protein, putative 0.0101 0.0144 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0022 0.002 0.0066
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0022 0.002 0.0128
Echinococcus multilocularis GPCR, family 2 0.0047 0.0059 0.0322
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0022 0.002 0.0066
Trypanosoma brucei PAB1-binding protein , putative 0.0101 0.0144 0.0534
Leishmania major hypothetical protein, conserved 0.0101 0.0144 0.0868
Echinococcus granulosus beta LACTamase domain containing family member 0.0998 0.1553 1
Schistosoma mansoni GTP-binding protein alpha subunit 0.0022 0.002 0.0128
Schistosoma mansoni hypothetical protein 0.0047 0.0059 0.0383
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0022 0.002 0.0128
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0066
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.0135 0.0813
Brugia malayi hypothetical protein 0.0065 0.0088 0.0504
Loa Loa (eye worm) hypothetical protein 0.0998 0.1553 1
Trichomonas vaginalis esterase, putative 0.0998 0.1553 1
Schistosoma mansoni kinase 0.0049 0.0061 0.0396
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0022 0.002 0.0066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0513 0.0791 0.5095
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0022 0.002 0.0066
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0998 0.1553 0.1545
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0059 0.0322
Echinococcus granulosus expressed protein 0.0022 0.002 0.0066
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0513 0.0791 0.5064
Loa Loa (eye worm) hypothetical protein 0.0101 0.0144 0.0868
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0513 0.0791 0.5064
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.0059 0.0258
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0135 0.0871
Brugia malayi beta-lactamase family protein 0.0998 0.1553 1
Echinococcus multilocularis expressed protein 0.0022 0.002 0.0066
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.0135 0.0813
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0998 0.1553 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0059 0.0322
Schistosoma mansoni hypothetical protein 0.0047 0.0059 0.0383
Trichomonas vaginalis D-aminoacylase, putative 0.0998 0.1553 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0022 0.002 0.0066
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0022 0.002 0.0066
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0022 0.002 0.0066
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0022 0.002 0.0066
Mycobacterium tuberculosis Probable esterase LipL 0.0998 0.1553 0.1545
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0059 0.0322
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0022 0.002 0.0128
Brugia malayi G-protein alpha subunit 0.0022 0.002 0.0066
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0513 0.0791 0.5064
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Toxoplasma gondii LsmAD domain-containing protein 0.0101 0.0144 0.0868
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0022 0.002 0.0128
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0066
Trichomonas vaginalis penicillin-binding protein, putative 0.0998 0.1553 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0022 0.002 0.0128
Echinococcus granulosus GPCR family 2 0.0047 0.0059 0.0322
Trypanosoma cruzi PAB1-binding protein , putative 0.0101 0.0144 0.0868
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0022 0.002 0.0128
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0513 0.0791 0.5064
Mycobacterium tuberculosis Conserved protein 0.0998 0.1553 0.1545
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0059 0.0322
Brugia malayi beta-lactamase 0.0998 0.1553 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0998 0.1553 1
Trypanosoma brucei polo-like protein kinase 0.0095 0.0135 0.05
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0022 0.002 0.0066
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.0135 0.0813
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.0135 0.0752
Brugia malayi beta-lactamase family protein 0.0998 0.1553 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.0135 0.0813
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.0135 0.0813
Loa Loa (eye worm) hypothetical protein 0.0149 0.022 0.136

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.9 mg kg-1 Ability to block the LTD4 pressor response in pithed rats after intravenous administration ChEMBL. 1654427
ED50 (functional) = 2.9 mg kg-1 Ability to block the LTD4 pressor response in pithed rats after intravenous administration ChEMBL. 1654427
pKB (functional) = 7.73 In vitro ability to antagonize LTD4-induced contractions of guinea pig ileum. ChEMBL. 1654427

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.
 
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

1 literature reference was collected for this gene.

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