Detailed information for compound 582174

Basic information

Technical information
  • TDR Targets ID: 582174
  • Name: 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy )-, tributyl ester
  • MW: 402.479 | Formula: C20H34O8
  • H donors: 0 H acceptors: 4 LogP: 3.29 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC
  • InChi: 1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
  • InChiKey: QZCLKYGREBVARF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,2,3-tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
  • 1,2,3-tributyl 2-acetoxypropane-1,2,3-tricarboxylate
  • 2-(Acetyloxy)-1,2,3-propanetricarboxylic acid, tributyl ester
  • 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester
  • 2-acetoxypropane-1,2,3-tricarboxylic acid tributyl ester
  • 2-acetyltributylcitrate
  • 37070-91-0
  • 388378_ALDRICH
  • 77-90-7
  • Acetyl tributyl citrate
  • Acetylcitric acid, tributyl ester
  • AI3-01999
  • Blo-trol
  • BRN 2303316
  • Caswell No. 005AB
  • CCRIS 3409
  • Citric acid, tributyl ester, acetate (8CI)
  • Citric acid, tributyl ester, acetate
  • Citroflex A
  • Citroflex A 4
  • EINECS 201-067-0
  • FEMA No. 3080
  • HSDB 656
  • NCGC00164157-01
  • NCI60_003698
  • NSC 3894
  • NSC3894
  • tributyl 2-acetoxypropane-1,2,3-tricarboxylate
  • tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
  • Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate
  • Tributyl 2-acetylcitrate
  • Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid
  • Tributyl 2-acetoxy-1,2,3-propanetricarboxylate
  • Tributyl acetyl citrate
  • Tributyl acetylcitrate
  • Tributyl acetylicitrate
  • Tributyl citrate acetate
  • Tributyl O-acetylcitrate
  • W308005_ALDRICH
  • ZINC03875493

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL No references

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 retinoid-x-receptor (RXR) 0.0018 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0018 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0018 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0018 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0018 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0018 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0018 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.5 0.5
Brugia malayi steroid hormone receptor 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.5 0.5
Onchocerca volvulus 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0018 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.556 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.402 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.216 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.14 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -3.974 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -3.784 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -3.769 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -3.699 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.0107 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.9635 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.6379 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) 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.

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