Detailed information for compound 209200

Basic information

Technical information
  • TDR Targets ID: 209200
  • Name: [(1R)-1-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohe xyl]-2-(2,6-dioxopiperidin-4-yl)ethyl] acetat e
  • MW: 323.384 | Formula: C17H25NO5
  • H donors: 1 H acceptors: 4 LogP: 1.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)OC(=O)C
  • InChi: 1S/C17H25NO5/c1-9-4-10(2)17(22)13(5-9)14(23-11(3)19)6-12-7-15(20)18-16(21)8-12/h9-10,12-14H,4-8H2,1-3H3,(H,18,20,21)/t9-,10-,13-,14+/m0/s1
  • InChiKey: AAQPOUCMFUHFNK-TXFQPVFDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1R)-1-[(1S,3S,5S)-3,5-dimethyl-2-oxo-cyclohexyl]-2-(2,6-dioxo-4-piperidyl)ethyl] acetate
  • acetic acid [(1R)-1-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-(2,6-dioxo-4-piperidinyl)ethyl] ester
  • [(1R)-1-[(1S,3S,5S)-3,5-dimethyl-2-oxo-cyclohexyl]-2-(2,6-dioxopiperidin-4-yl)ethyl] ethanoate
  • acetic acid [(1R)-2-(2,6-diketo-4-piperidyl)-1-[(1S,3S,5S)-2-keto-3,5-dimethyl-cyclohexyl]ethyl] ester

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
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0022 0.0022
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0008 0.0012 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Echinococcus multilocularis dihydrofolate reductase 0.0045 0.1383 0.3666
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0022 0.0059
Echinococcus multilocularis tyrosine protein kinase HCK 0.0029 0.0804 0.213
Echinococcus multilocularis tyrosine protein kinase Blk 0.0033 0.0936 0.2483
Echinococcus granulosus tyrosine protein kinase HCK 0.0029 0.0804 0.213
Loa Loa (eye worm) TK protein kinase 0.0033 0.0936 0.0936
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0022 0.0022
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0022 0.0022
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0012 0.0031
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0022 0.0022
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0008 0.0012 0.0031
Mycobacterium ulcerans thymidylate synthase 0.0111 0.3772 0.2772
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0022 0.0022
Loa Loa (eye worm) SRC-1 0.0036 0.1066 0.1066
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.125 0.125
Brugia malayi steroid hormone receptor 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.0037 0.0099
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0111 0.3772 0.3772
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1031 0.1021
Brugia malayi ecdysteroid receptor 0.0008 0.0022 0.0022
Trichomonas vaginalis glutaminase, putative 0.0282 1 1
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0022 0.0022
Brugia malayi nuclear receptor NHR-88 0.0008 0.0022 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Src64B 0.0036 0.1066 0.2826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0022 0.0022
Brugia malayi Cyclic-nucleotide gated cation channel 0.0008 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0022 0.0022
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0022 0.0059
Loa Loa (eye worm) TK protein kinase 0.0029 0.0804 0.0804
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0156 0.5416 1
Brugia malayi SRC-1 0.0036 0.1066 0.1066
Schistosoma mansoni tyrosine kinase 0.0036 0.1066 0.1066
Echinococcus granulosus thymidylate synthase 0.0111 0.3772 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0012 0.0031
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0139 0.0368
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0022 0.0059
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.5416 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0045 0.1383 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1657 0.1647
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0022 0.0059
Echinococcus granulosus dihydrofolate reductase 0.0045 0.1383 0.3666
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.125 0.125
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0022 0.0022
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0022 0.0059
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0012 0.0012
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0022 0.0059
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0008 0.0012 0.0031
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0022 0.0059
Loa Loa (eye worm) dihydrofolate reductase 0.0045 0.1383 0.1383
Schistosoma mansoni tyrosine kinase 0.0008 0.0037 0.0037
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0022 0.0022
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0022 0.0022
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0022 0.0022
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0022 0.0022
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0036 0.1066 0.2826
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0139 0.0368
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0033 0.0936 0.2483
Loa Loa (eye worm) hypothetical protein 0.0011 0.0139 0.0139
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0139 0.0139
Echinococcus granulosus c src tyrosine kinase 0.0008 0.0037 0.0099
Schistosoma mansoni tyrosine kinase 0.0036 0.1066 0.1066
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.1123 0.2976
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0022 0.0022
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0111 0.3772 1
Brugia malayi thymidylate synthase 0.0111 0.3772 0.3772
Mycobacterium ulcerans glutaminase 0.0282 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.1123 0.2976
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0022 0.0059
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0033 0.0936 0.2483
Schistosoma mansoni coup transcription factor 0.0008 0.0022 0.0022
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0008 0.0012 0.0031
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0022 0.0022
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0022 0.0022
Loa Loa (eye worm) glutaminase 0.0282 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.0899 0.2384
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0036 0.1066 0.2826
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.0037 0.0099
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0008 0.0012 0.0012
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0022 0.0059
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0012 0.0031
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0022 0.0059
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.0037 0.0037
Loa Loa (eye worm) thymidylate synthase 0.0111 0.3772 0.3772
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Echinococcus granulosus tyrosine protein kinase Lyn 0.0036 0.1066 0.2826
Schistosoma mansoni glutaminase 0.0282 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.5416 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0033 0.094 0.094
Echinococcus granulosus tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0008 0.0012 0.0012
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0139 0.0368
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0022 0.0059
Echinococcus granulosus tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Echinococcus multilocularis tyrosine protein kinase Srms 0.0033 0.0936 0.2483
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Src42A 0.0036 0.1066 0.2826
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0156 0.5416 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0022 0.0022
Brugia malayi Dihydrofolate reductase 0.0045 0.1383 0.1383
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0012 0.0012
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0008 0.0012 0.0031
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0022 0.0059
Brugia malayi protein-tyrosine kinase 0.0033 0.0936 0.0936
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0022 0.0059
Brugia malayi nuclear hormone receptor 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0022 0.0022
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0008 0.0012 0.0031
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0139 0.0139
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0012 0.0031
Schistosoma mansoni tyrosine kinase 0.0008 0.0037 0.0037
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0022 0.0059
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0036 0.1066 0.2826
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0022 0.0022
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0022 0.0059
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0012 0.0031
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0022 0.0059
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0022 0.0022
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.1123 0.1123
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0022 0.0022
Brugia malayi Tyrosine-protein kinase abl-1 0.0008 0.0037 0.0037
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1031 0.1021
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0139 0.0368
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0012 0.0012
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0036 0.1066 0.2826
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0008 0.0022 0.0022
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Loa Loa (eye worm) glutaminase 2 0.0282 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0156 0.5416 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0053 0.1657 0.1148
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0036 0.1066 0.2826
Echinococcus multilocularis tyrosine protein kinase Abl 0.0008 0.0037 0.0099
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0139 0.0139
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0012 0.0012
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0111 0.3772 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0022 0.0059
Echinococcus multilocularis thymidylate synthase 0.0111 0.3772 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Blk 0.0033 0.0936 0.2483
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0022 0.0022
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0036 0.1066 0.2826
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0022 0.0022
Echinococcus granulosus tyrosine protein kinase Fyn 0.0036 0.1066 0.2826
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0036 0.1066 0.2826
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0022 0.0059
Schistosoma mansoni dihydrofolate reductase 0.0045 0.1383 0.1383
Brugia malayi dihydrofolate reductase family protein 0.0045 0.1383 0.1383
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0012 0.0012
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0156 0.5416 0.5
Entamoeba histolytica protein kinase, putative 0.0029 0.0804 0.5
Echinococcus granulosus tyrosine kinase 0.0033 0.0936 0.2483
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0036 0.1066 0.2826
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.0899 0.2384
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0022 0.0022
Onchocerca volvulus 0.0111 0.3772 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0012 0.0031
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0022 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0022 0.0022
Brugia malayi hypothetical protein 0.0053 0.1657 0.1657
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.0037 0.0099

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.1 ug ml-1 Cytotoxicity of the compound against mouse K-562 leukemic cell line, by means of standard proliferation assay ChEMBL. 10479292
IC50 (functional) = 1.1 ug ml-1 Cytotoxicity of the compound against mouse K-562 leukemic cell line, by means of standard proliferation assay ChEMBL. 10479292
IC50 (functional) = 9.3 ug ml-1 Cytotoxicity of the compound against mouse L-929 fibroblast cell line, by means of standard proliferation assay ChEMBL. 10479292
IC50 (functional) = 9.300000000000004 ug ml-1 Cytotoxicity of the compound against mouse L-929 fibroblast cell line, by means of standard proliferation assay ChEMBL. 10479292
IC50 (binding) > 200 uM Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay ChEMBL. 10479292
IC50 (binding) > 200 uM Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay ChEMBL. 10479292

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10479292
Mus musculus ChEMBL23 10479292

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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