Compound Detail
CHEMBL487413
URSOLALDEHYDE Enter ChEMBL ID:
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CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL487413 |
| Name | URSOLALDEHYDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STHRNDDZYFUIDO-OSQDELBUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.35
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 5500.0 | nM | 5.26 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| NON-PROTEIN TARGET | IC50 | = | 19900.0 | nM | 4.7 | Antiproliferative activity against mouse +SA mammary epithelial cells after 4 da... | 18826277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 18826277 | 10.1021/np800360a | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine