Compound Detail
CHEMBL5196286
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Cc1cc(O)cc(O)c1C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL5196286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSZVIKVMIYEXQL-YUVXSKOASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
4.94
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | EC50 | 4.96 | 4.96 | 11090.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.95 | 4.95 | 11320.0 | 1 |
| Rhizoctonia solani CHEMBL613272 | EC50 | 4.45 | 4.45 | 35160.0 | 1 |
| Sclerotinia sclerotiorum CHEMBL613280 | EC50 | 4.39 | 4.39 | 40380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | EC50 | = | 11090.0 | nM | 4.96 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 34653771 |
| MCF7 | EC50 | = | 11320.0 | nM | 4.95 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34653771 |
| Rhizoctonia solani | EC50 | = | 35160.0 | nM | 4.45 | Antifungal activity against Rhizoctonia solani | 34653771 |
| Sclerotinia sclerotiorum | EC50 | = | 40380.0 | nM | 4.39 | Antifungal activity against Sclerotinia sclerotiorum | 34653771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34653771 | 10.1016/j.ejmech.2021.113912 | Sclerotinia sclerotiorum | 2 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | Rhizoctonia solani | 2 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | Fusarium graminearum | 1 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | Pyricularia oryzae | 1 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | Phytophthora capsici | 1 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | HepG2 | 1 |
| 34653771 | 10.1016/j.ejmech.2021.113912 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine