Detailed information for compound 1393989
Basic information
Technical information
- TDR Targets ID: 1393989
- Name: 2-[(2,3-dihydroxyphenyl)-(4,4-dimethyl-2,6-di oxocyclohexyl)methyl]-5,5-dimethylcyclohexane -1,3-dione
- MW: 400.465 | Formula: C23H28O6
-
H donors: 2
H acceptors: 6
LogP: 2.51
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1CC(C)(C)CC(=O)C1C(c1cccc(c1O)O)C1C(=O)CC(CC1=O)(C)C
- InChi: 1S/C23H28O6/c1-22(2)8-14(25)19(15(26)9-22)18(12-6-5-7-13(24)21(12)29)20-16(27)10-23(3,4)11-17(20)28/h5-7,18-20,24,29H,8-11H2,1-4H3
- InChiKey: MQECCVSOXCCXSI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(2,3-dihydroxyphenyl)-(2,6-diketo-4,4-dimethyl-cyclohexyl)methyl]-5,5-dimethyl-cyclohexane-1,3-quinone
- NCGC00014730
- NSC-320209
- Oprea1_199022
- NCIStruc1_001727
- NSC320209
- NCI60_002765
- NCI320209
- NCIStruc2_001587
- 2-[(2,3-dihydroxyphenyl)-(4,4-dimethyl-2,6-dioxo-cyclohexyl)methyl]-5,5-dimethyl-cyclohexane-1,3-dione
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) | 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_131074 | All targets in OG5_131074 |
| Brugia malayi | hypothetical protein | Get druggable targets OG5_131074 | All targets in OG5_131074 |
| Loa Loa (eye worm) | hypoxia-induced factor 1 | Get druggable targets OG5_131074 | All targets in OG5_131074 |
| Brugia malayi | hypoxia-induced factor 1 | Get druggable targets OG5_131074 | All targets in OG5_131074 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0291 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0291 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0291 | 1 | 1 |
| Onchocerca volvulus | 0.0291 | 1 | 1 | |
| Brugia malayi | nuclear hormone receptor | 0.0291 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0291 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0286 | 0.9733 | 0.9733 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0291 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0286 | 0.9733 | 0.9733 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0286 | 0.9733 | 0.9733 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0286 | 0.9733 | 0.9733 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0286 | 0.9733 | 0.9733 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0286 | 0.9733 | 0.9733 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0291 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0291 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0291 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0291 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0291 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0291 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0291 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0291 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0291 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0291 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0286 | 0.9733 | 0.9733 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0286 | 0.9733 | 0.9733 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0291 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0291 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0291 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0291 | 1 | 1 |
| Brugia malayi | hypoxia-induced factor 1 | 0.0182 | 0.4263 | 0.4263 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.9733 | 0.9733 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0197 | 0.5066 | 0.5066 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0291 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypoxia-induced factor 1 | 0.0182 | 0.4263 | 0.4263 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0197 | 0.5066 | 0.5066 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0291 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0291 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0291 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 3.981071706 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| GI50 (functional) | -8 | 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) | -4.307 | 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 MDA-N Breast 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 SN12C Renal 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 NCI-H23 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 ACHN Renal 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) | -4 | 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) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma 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 MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] | 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.
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
- ChEMBL: CHEMBL1526358
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.