Detailed information for compound 1537227

Basic information

Technical information
  • TDR Targets ID: 1537227
  • Name: diethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl -6-oxocyclohexane-1,3-dicarboxylate
  • MW: 366.381 | Formula: C19H23FO6
  • H donors: 1 H acceptors: 4 LogP: 2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccc(cc1)F)C(=O)OCC)(C)O
  • InChi: 1S/C19H23FO6/c1-4-25-17(22)15-13(21)10-19(3,24)16(18(23)26-5-2)14(15)11-6-8-12(20)9-7-11/h6-9,14-16,24H,4-5,10H2,1-3H3
  • InChiKey: VUPGBLWVWFMDOK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • diethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
  • 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylic acid diethyl ester
  • 2-(4-fluorophenyl)-4-hydroxy-6-keto-4-methyl-cyclohexane-1,3-dicarboxylic acid diethyl ester
  • 2-(4-Fluoro-phenyl)-4-hydroxy-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylic acid diethyl ester
  • MLS000525600
  • SMR000116074
  • A2196/0092408
  • BAS 00552872
  • Oprea1_277009
  • EU-0066100
  • Oprea1_554144

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 hypothetical protein 0.0261 0.7515 0.7515
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.3534 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0702 0.6651
Brugia malayi Inositol-1 0.0041 0.0702 0.0702
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0702 0.6651
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0702 0.6651
Loa Loa (eye worm) glutathione reductase 0.0052 0.1055 0.038
Schistosoma mansoni inositol monophosphatase 0.0041 0.0702 0.1529
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0119 0.3123 0.8614
Loa Loa (eye worm) hypothetical protein 0.0135 0.3624 0.3142
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0702 1
Leishmania major trypanothione reductase 0.0052 0.1055 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.1055 0.2985
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.3123 0.8837
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0702 1
Echinococcus granulosus zinc finger transcription factor gli2 0.0341 1 1
Schistosoma mansoni survival motor neuron protein 0.0053 0.1087 0.2369
Schistosoma mansoni hypothetical protein 0.0053 0.1087 0.2369
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.1055 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0702 0.0702
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.3123 0.8837
Schistosoma mansoni eyes absent homolog 0.0097 0.2449 0.5337
Trypanosoma brucei trypanothione reductase 0.0052 0.1055 1
Mycobacterium tuberculosis Probable reductase 0.0119 0.3123 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1151 0.1151
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.1055 0.038
Treponema pallidum NADH oxidase 0.0018 0 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0702 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0702 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1151 0.2509
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.3534 1
Brugia malayi hypothetical protein 0.0097 0.2449 0.2449
Onchocerca volvulus Huntingtin homolog 0.0135 0.3624 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0702 0.6651
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1151 0.0484
Schistosoma mansoni inositol monophosphatase 0.0041 0.0702 0.1529
Brugia malayi hypothetical protein 0.0135 0.3624 0.3624
Echinococcus multilocularis zinc finger transcription factor gli2 0.0341 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0261 0.7515 0.7515
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0702 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0 0.5
Brugia malayi glutathione reductase 0.0052 0.1055 0.1055
Loa Loa (eye worm) hypothetical protein 0.0135 0.3624 0.3142
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.3534 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.3534 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1151 0.1151
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1151 0.1151
Loa Loa (eye worm) hypothetical protein 0.0261 0.7515 0.7327
Plasmodium falciparum thioredoxin reductase 0.0052 0.1055 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0702 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1087 0.1087
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0702 0.0702
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0702 0.6651
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1151 0.2509
Loa Loa (eye worm) zinc finger protein 0.0341 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1151 0.1151
Loa Loa (eye worm) hypothetical protein 0.0097 0.2449 0.188
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.1055 0.1055
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.3123 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.1055 0.1055
Plasmodium falciparum glutathione reductase 0.0052 0.1055 1
Onchocerca volvulus Huntingtin homolog 0.0135 0.3624 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1151 0.1151
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.3123 0.8837
Brugia malayi Thioredoxin reductase 0.0052 0.1055 0.1055
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.3123 0.8837
Loa Loa (eye worm) hypothetical protein 0.0097 0.2449 0.188
Echinococcus granulosus survival motor neuron protein 1 0.0261 0.7515 0.7515
Toxoplasma gondii thioredoxin reductase 0.0052 0.1055 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1151 0.2509
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.057 0.1611
Plasmodium vivax glutathione reductase, putative 0.0052 0.1055 1
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.1055 1

Activities

Activity type Activity value Assay description Source 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

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

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.