Compound Detail
CHEMBL68810
THUNBERGINOL A Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL68810 |
| Name | THUNBERGINOL A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHZXJVJVGGWZQI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... | 32883638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27597418 | 10.1016/j.ejmech.2016.08.066 | HeLa | 7 |
| 17609121 | 10.1016/j.bmcl.2007.06.027 | 3T3-L1 | 5 |
| 9871657 | 10.1016/s0960-894x(97)10221-9 | Rattus norvegicus | 3 |
| 9871657 | 10.1016/s0960-894x(97)10221-9 | NON-PROTEIN TARGET | 3 |
| 27597418 | 10.1016/j.ejmech.2016.08.066 | Prostaglandin E synthase/G/H synthase 2 | 2 |
| 9871657 | 10.1016/s0960-894x(97)10221-9 | Mus musculus | 1 |
| 9871657 | 10.1016/s0960-894x(97)10221-9 | Ovis aries | 1 |
| 27597418 | 10.1016/j.ejmech.2016.08.066 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 27597418 | 10.1016/j.ejmech.2016.08.066 | No relevant target | 1 |
| 27597418 | 10.1016/j.ejmech.2016.08.066 | Prostaglandin E synthase | 1 |
| 27597418 | 10.1016/j.ejmech.2016.08.066 | NON-PROTEIN TARGET | 1 |
| 32883638 | 10.1016/j.ejmech.2020.112754 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine