Detailed information for compound 1050495
Basic information
Technical information
- TDR Targets ID: 1050495
- Name: 2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-t rien-1-one
- MW: 180.2 | Formula: C10H12O3
-
H donors: 2
H acceptors: 3
LogP: 1.98
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: CC(c1ccc(c(=O)c(c1)O)O)C
- InChi: 1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
- InChiKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2,3-dihydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one
- 2,3-dihydroxy-6-isopropyl-1-cyclohepta-2,4,6-trienone
- 2,3-dihydroxy-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one
- 4356-35-8
- Cycloheptatrien-1-one, 2,7-dihydroxy-4-isopropyl-
- 2,4,6-Cycloheptatrien-1-one, 2,7-dihydroxy-4-(1-methylethyl)-
- .beta.-Thujaplicinol
- 2,7-Dihydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one
- AIDS-011944
- AIDS011944
- beta-Thujaplicinol
- NSC 18806
- CYCLOHEPTATRIEN-1-ONE, 2, 7-DIHYDROXY-4-ISOPROPYL
- NSC18806
- ZINC01561892
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ribonuclease H1 | Starlite/ChEMBL | References |
| Human immunodeficiency virus 2 | Reverse transcriptase | Starlite/ChEMBL | References |
| Human immunodeficiency virus 1 | Reverse transcriptase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | ribonuclease H1, putative | 0.0134 | 0.3023 | 0.5 |
| Echinococcus multilocularis | ribonuclease H1 | 0.0102 | 0.1326 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | ribonuclease HI | 0.0103 | 0.1378 | 0.5 |
| Echinococcus granulosus | ribonuclease H1 | 0.0102 | 0.1326 | 0.5 |
| Toxoplasma gondii | ribonuclease HI protein | 0.0103 | 0.1378 | 0.5 |
| Trypanosoma brucei | RNA helicase, putative | 0.0267 | 1 | 1 |
| Leishmania major | ribonuclease H1, putative | 0.0103 | 0.1378 | 0.5 |
| Giardia lamblia | Ribonuclease H | 0.0103 | 0.1378 | 0.5 |
| Trypanosoma cruzi | ribonuclease H1, putative | 0.0134 | 0.3023 | 0.5 |
| Trichomonas vaginalis | ribonuclease H1, putative | 0.0103 | 0.1378 | 0.5 |
| Treponema pallidum | ribonuclease H (rnhA) | 0.0103 | 0.1378 | 0.5 |
| Brugia malayi | RNase H family protein | 0.0134 | 0.3023 | 0.5 |
| Trypanosoma brucei | ribonuclease H1 | 0.0134 | 0.3023 | 0.3023 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (ADMET) | = 2.3 uM | Cytotoxicity against human CEM-SS cells | ChEMBL. | 21568335 |
| IC50 (binding) | = 0.25 uM | Inhibition of RNase H activity of HIV-1 reverse transcriptase | ChEMBL. | 20547794 |
| IC50 (binding) | = 0.25 uM | Inhibition of RNase H activity of HIV-2 reverse transcriptase | ChEMBL. | 20547794 |
| IC50 (binding) | = 0.26 uM | Inhibition of human immunodeficiency virus-1 reverse transcriptase associated RNase H activity using using 18-nucleotide 3,-fluorescein-labeled RNA substrate by fluorescence resonance energy transfer assay | ChEMBL. | 25587934 |
| IC50 (binding) | = 0.6 uM | Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay | ChEMBL. | 19791799 |
| IC50 (ADMET) | = 2.3 uM | Cytotoxicity against human CEM-SS cells assessed as cell growth inhibition | ChEMBL. | 25587934 |
| LD50 (ADMET) | = 175 mg kg-1 | Toxicity in mouse assessed as induction of mortality after 48 hrs | ChEMBL. | 25089179 |
| MIC (functional) | = 8 ug ml-1 | Antibacterial activity against Escherichia coli BW25113 expressing 2''-O-adenylyltransferase 1a with aadB gene into pGDP4 vector assessed as gentamycin MIC at 12 uM by checkerboard analysis | ChEMBL. | 25283553 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25587934 |
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: CHEMBL550937
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.