Compound Detail
CHEMBL70501
THUNBERGINOL B Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL70501 |
| Name | THUNBERGINOL B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHFGEHLUROYMEB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
286.2
MW (Da)
2.28
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL5573 | IC50 | 6.25 | 5.955 | 565.0 | 2 |
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | IC50 | = | 565.0 | nM | 6.25 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Intestinal-type alkaline phosphatase | IC50 | = | 2170.0 | nM | 5.66 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Intestinal-type alkaline phosphatase | IC50 | = | 7570.0 | nM | 5.12 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... | - |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 19500.0 | nM | 4.71 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17609121 | 10.1016/j.bmcl.2007.06.027 | 3T3-L1 | 5 |
| 9871657 | 10.1016/s0960-894x(97)10221-9 | NON-PROTEIN TARGET | 3 |
Data from ChEMBL 36 via Core Engine