Detailed information for compound 673915

Basic information

Technical information
  • TDR Targets ID: 673915
  • Name: 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofura n-2-carboxylic acid
  • MW: 222.237 | Formula: C12H14O4
  • H donors: 1 H acceptors: 3 LogP: 2.18 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
  • InChi: 1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
  • InChiKey: AUDCUKXUYOTTBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,6,6-trimethyl-4-oxo-5,7-dihydrobenzofuran-2-carboxylic acid
  • 4-keto-3,6,6-trimethyl-5,7-dihydrobenzofuran-2-carboxylic acid
  • MLS000716508
  • SMR000278025
  • AF-399/42110746
  • 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
  • BAS 09977203
  • SBB011488

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 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) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0074 0.3055 0.315
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0012 0.003 0.0031
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.003 0.0031
Echinococcus multilocularis geminin 0.0205 0.9353 0.9644
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0012 0.003 0.0031
Schistosoma mansoni hypothetical protein 0.0034 0.1125 0.1159
Loa Loa (eye worm) hypothetical protein 0.0074 0.3055 0.3055
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0012 0.003 0.0031
Echinococcus granulosus short transient receptor potential channel 6 0.014 0.6233 0.6426
Schistosoma mansoni ap endonuclease 0.002 0.0405 0.0418
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0079 0.3269 0.337
Loa Loa (eye worm) hypothetical protein 0.0212 0.9699 0.9699
Echinococcus multilocularis hyperpolarization activated cyclic 0.0012 0.003 0.0031
Echinococcus multilocularis acetylcholinesterase 0.0066 0.2652 0.2735
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0405 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0405 0.0418
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0405 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0405 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0012 0.003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0072 0.2927 0.2927
Echinococcus multilocularis transient receptor potential gamma protein 0.0212 0.9699 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0405 0.0418
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0066 0.2652 0.2735
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0205 0.9358 0.9648
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0405 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.3269 0.3269
Brugia malayi Latrophilin receptor protein 2 0.0034 0.1125 0.1125
Echinococcus granulosus acetylcholinesterase 0.0066 0.2652 0.2735
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.003 0.0031
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0.003 0.0031
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0012 0.003 0.003
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0012 0.003 0.003
Echinococcus granulosus voltage gated potassium channel 0.0012 0.003 0.0031
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0012 0.003 0.003
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0012 0.003 0.0031
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0012 0.003 0.0031
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.003 0.0031
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.1125 0.1159
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.1125 0.1159
Echinococcus multilocularis short transient receptor potential channel 6 0.014 0.6233 0.6426
Echinococcus granulosus carboxylesterase 5A 0.0066 0.2652 0.2735
Echinococcus multilocularis acetylcholinesterase 0.0066 0.2652 0.2735
Schistosoma mansoni transient receptor potential channel 0.0212 0.9699 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.003
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0405 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.0079 0.3269 0.337
Loa Loa (eye worm) hypothetical protein 0.0109 0.4719 0.4719
Loa Loa (eye worm) hypothetical protein 0.0034 0.1125 0.1125
Echinococcus granulosus hyperpolarization activated cyclic 0.0012 0.003 0.0031
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0405 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0066 0.2652 0.2652
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0405 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.1125 0.1159
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0012 0.003 0.0031
Schistosoma mansoni transient receptor potential channel 4 0.0212 0.9699 1
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.003
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.1125 0.1159
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0012 0.003 0.0731
Toxoplasma gondii exonuclease III APE 0.002 0.0405 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0405 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0012 0.003 0.0031
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0405 0.0418
Schistosoma mansoni transient receptor potential channel 0.014 0.6233 0.6426
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.1125 0.1125
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0405 1
Brugia malayi Carboxylesterase family protein 0.0066 0.2652 0.2652
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0405 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.003 0.0031
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.3055 0.3055
Echinococcus granulosus transient receptor potential ion channel A 0.0205 0.9358 0.9648
Loa Loa (eye worm) acetylcholinesterase 1 0.0066 0.2652 0.2652
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.003 0.0031
Brugia malayi Carboxylesterase family protein 0.0066 0.2652 0.2652
Echinococcus multilocularis GPCR, family 2 0.0034 0.1125 0.1159
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0405 0.0405
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0012 0.003 0.003
Echinococcus granulosus GPCR family 2 0.0034 0.1125 0.1159
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0405 0.5
Schistosoma mansoni transient receptor potential channel 0.014 0.6233 0.6426
Schistosoma mansoni hypothetical protein 0.0205 0.9353 0.9644
Echinococcus granulosus transient receptor potential gamma protein 0.0212 0.9699 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.4719 0.4719
Brugia malayi Transient-receptor-potential like protein 0.0079 0.3269 0.3269
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.003 0.0031
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0012 0.003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0066 0.2652 0.2652
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0405 0.0405
Schistosoma mansoni hypothetical protein 0.0034 0.1125 0.1159
Echinococcus multilocularis carboxylesterase 5A 0.0066 0.2652 0.2735
Schistosoma mansoni hypothetical protein 0.0205 0.9353 0.9644
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.003 0.003
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.1125 0.1159
Echinococcus granulosus short transient receptor potential channel 6 0.014 0.6233 0.6426
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.003 0.0031
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0.003 0.0031
Loa Loa (eye worm) carboxylesterase 0.0066 0.2652 0.2652
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0012 0.003 0.0731
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.4719 0.4719
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0405 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.003 0.0031
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0133 0.5891 0.5891
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.4719 0.4719
Brugia malayi Cyclic-nucleotide gated cation channel 0.0012 0.003 0.003
Schistosoma mansoni hypothetical protein 0.0034 0.1125 0.1159
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.1125 0.1125
Echinococcus multilocularis short transient receptor potential channel 6 0.014 0.6233 0.6426
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.003 0.0031
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0405 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.003 0.0031
Echinococcus granulosus geminin 0.0205 0.9353 0.9644
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0405 0.5
Echinococcus granulosus acetylcholinesterase 0.0066 0.2652 0.2735

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 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) 2.5119 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.
 
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.

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