Detailed information for compound 1547225

Basic information

Technical information
  • TDR Targets ID: 1547225
  • Name: 1-Methyl-3-phenylbicyclo[1.1.0]butane-2,4-dic arboxylic acid
  • MW: 232.232 | Formula: C13H12O4
  • H donors: 2 H acceptors: 4 LogP: 1.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1C2(C1(C2C(=O)O)c1ccccc1)C
  • InChi: 1S/C13H12O4/c1-12-8(10(14)15)13(12,9(12)11(16)17)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,14,15)(H,16,17)
  • InChiKey: BXHRTRVZIKDPAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-methyl-3-phenyl-bicyclo[1.1.0]butane-2,4-dicarboxylic acid
  • AIDS126669
  • NSC122354
  • AIDS-126669

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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1099 0.1099
Brugia malayi Muscleblind-like protein 0.0177 0.5923 0.5923
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.1281 0.1281
Schistosoma mansoni atypical protein kinase C 0.0017 0.0247 0.0361
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0075 0.0109
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1769 0.1769
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0107 0.3433 0.3433
Brugia malayi Protein kinase c protein 2 0.0054 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0203 0.6851 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0322 0.1394
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.191 0.2789
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0157 0.0456
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0018 0.0298 0.0298
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0075 0.0109
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0157 0.0456
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Echinococcus multilocularis protein kinase c iota type 0.0017 0.0247 0.0361
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0775 0.2257
Schistosoma mansoni hypothetical protein 0.0041 0.1099 0.1604
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0075 0.0109
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0075 0.0109
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0075 0.0075
Leishmania major DNA polymerase eta, putative 0.0107 0.3433 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0075 0.0109
Echinococcus granulosus dna polymerase kappa 0.0046 0.1281 0.187
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0075 0.0109
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0075 0.0109
Echinococcus multilocularis RNA directed DNA polymerase 0.0046 0.1263 0.1843
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0014 0.0157 0.0456
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0075 0.0109
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.1281 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.1281 0.3432
Schistosoma mansoni hypothetical protein 0.0019 0.0321 0.0468
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0321 0.0321
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0075 0.0109
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0321 0.0321
Echinococcus multilocularis muscleblind protein 0.0177 0.5923 0.8645
Echinococcus granulosus Protein kinase C brain isozyme 0.0064 0.191 0.2789
Schistosoma mansoni coup transcription factor 0.0012 0.0075 0.0109
Trypanosoma cruzi DNA polymerase eta, putative 0.0075 0.2308 0.6568
Leishmania major DNA polymerase eta, putative 0.0075 0.2308 0.6568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0075 0.0075
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0075 0.0075
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0075 0.0109
Schistosoma mansoni hypothetical protein 0.0203 0.6851 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0775 0.2257
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0046 0.1281 0.187
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.1281 0.3432
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Brugia malayi nuclear hormone receptor 0.0012 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0177 0.5923 0.5923
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0075 0.0109
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0075 0.0109
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0322 0.047
Schistosoma mansoni hypothetical protein 0.0019 0.0321 0.0468
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0322 0.047
Loa Loa (eye worm) hypothetical protein 0.006 0.1769 0.1769
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0075 0.0075
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0075 0.0075
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0075 0.0109
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0075 0.0075
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0075 0.0075
Trypanosoma cruzi DNA polymerase eta, putative 0.0107 0.3433 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0322 0.0322
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0322 0.0505
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0046 0.1281 0.187
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1769 0.1769
Trypanosoma brucei hypothetical protein, conserved 0.0014 0.0157 0.0456
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0075 0.0109
Trypanosoma brucei chrX additional, unordered contigs 0.0014 0.0157 0.0456
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0322 0.1394
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0019 0.0321 0.0468
Trypanosoma brucei unspecified product 0.0046 0.1281 0.3731
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0322 0.0505
Loa Loa (eye worm) hypothetical protein 0.0014 0.0157 0.0157
Echinococcus multilocularis dna polymerase eta 0.0107 0.3433 0.5011
Loa Loa (eye worm) hypothetical protein 0.0053 0.151 0.151
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0075 0.0075
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0322 0.0938
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0018 0.0298 0.0436
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0075 0.0075
Echinococcus granulosus GPCR family 2 0.0019 0.0321 0.0468
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.191 0.2789
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0322 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0046 0.1281 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Echinococcus multilocularis serine threonine protein kinase 0.0057 0.1663 0.2428
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0322 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0075 0.0075
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0075 0.0109
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0322 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0075 0.0075
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0321 0.0321
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.1281 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0014 0.0157 0.0678
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0014 0.0157 0.0678
Trypanosoma brucei DNA damage repair protein, putative 0.0014 0.0157 0.0456
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0064 0.191 0.2789
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0075 0.2308 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0075 0.0109
Trichomonas vaginalis DNA polymerase eta, putative 0.0046 0.1281 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0322 0.0938
Schistosoma mansoni unc-13 (munc13) 0.0011 0.003 0.0044
Giardia lamblia DINP protein human, muc B family 0.0046 0.1281 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0075 0.0075
Brugia malayi polk-prov protein 0.0014 0.0157 0.0157
Echinococcus multilocularis muscleblind protein 1 0.0177 0.5923 0.8645
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0075 0.0109
Brugia malayi ecdysteroid receptor 0.0012 0.0075 0.0075
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0775 0.2257
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0298 0.0436
Echinococcus granulosus dna polymerase eta 0.0107 0.3433 0.5011
Brugia malayi isocitrate dehydrogenase 0.0019 0.0322 0.0322
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0075 0.0109
Loa Loa (eye worm) hypothetical protein 0.0177 0.5923 0.5923
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0046 0.1281 0.3432
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0047 0.1321 0.1321
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.1281 1
Echinococcus granulosus geminin 0.0203 0.6851 1
Trypanosoma brucei DNA polymerase eta, putative 0.0107 0.3433 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0046 0.1263 0.1843
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0075 0.0109
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0321 0.0468
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0046 0.1263 0.1263
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0075 0.0109
Onchocerca volvulus Huntingtin homolog 0.0292 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0046 0.1281 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0075 0.0075
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0322 0.047
Schistosoma mansoni DNA polymerase eta 0.0107 0.3433 0.5011
Loa Loa (eye worm) hypothetical protein 0.0012 0.0075 0.0075
Trypanosoma brucei DNA damage repair protein, putative 0.0014 0.0157 0.0456
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0075 0.0075
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.1281 0.3731
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0075 0.0075
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0075 0.0075
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0075 0.0109
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0321 0.0468
Loa Loa (eye worm) hypothetical protein 0.0041 0.1099 0.1099
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0075 0.0109
Brugia malayi ImpB/MucB/SamB family protein 0.0107 0.3433 0.3433
Schistosoma mansoni DNA polymerase IV / kappa 0.0014 0.0157 0.0228
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0075 0.0109
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0322 0.047
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.1281 0.3731
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0075 0.0109
Brugia malayi protein kinase C II. 0.0018 0.0298 0.0298
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0322 0.047
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0075 0.0109
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0321 0.0468
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0075 0.0109
Schistosoma mansoni hypothetical protein 0.0019 0.0321 0.0468
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0321 0.0468
Echinococcus granulosus protein kinase C gamma type 0.0057 0.1663 0.2428
Echinococcus granulosus protein kinase c iota type 0.0017 0.0247 0.0361
Entamoeba histolytica deoxycytidyl transferase, putative 0.0046 0.1281 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0075 0.0109
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.1281 0.3731
Leishmania major DNA polymerase kappa, putative 0.0046 0.1281 0.3432
Brugia malayi steroid hormone receptor 0.0012 0.0075 0.0075
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0075 0.0075
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.1281 0.3432
Brugia malayi nuclear receptor NHR-88 0.0012 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0019 0.0321 0.0321
Trypanosoma brucei unspecified product 0.0032 0.0775 0.2257
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0322 0.047
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.1281 0.3731
Echinococcus granulosus RNA directed DNA polymerase 0.0046 0.1263 0.1843
Echinococcus multilocularis dna polymerase kappa 0.0046 0.1281 0.187
Trypanosoma brucei unspecified product 0.0032 0.0775 0.2257
Echinococcus multilocularis GPCR, family 2 0.0019 0.0321 0.0468
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0046 0.1281 0.187
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.1281 0.3432
Schistosoma mansoni terminal deoxycytidyl transferase 0.0046 0.1281 0.187
Onchocerca volvulus Huntingtin homolog 0.0292 1 1
Echinococcus granulosus muscleblind protein 0.0177 0.5923 0.8645
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0322 0.047
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0075 0.0109
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0046 0.1281 0.1281
Echinococcus multilocularis geminin 0.0203 0.6851 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0322 0.0322
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1769 0.1769
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0075 0.0109
Echinococcus granulosus protein kinase c epsilon type 0.0018 0.0298 0.0436
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0075 0.0075
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0075 0.0109
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0075 0.0075
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0075 0.0075

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.
 
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

No literature references available for this target.

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