Compound Detail
CHEMBL5209172
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CC1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)[C@](C)(O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5209172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJYPQIMHETVCBJ-GKJHBJHPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
360.5
MW (Da)
4.63
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhizoctonia solani CHEMBL613272 | EC50 | 4.65 | 4.65 | 22540.0 | 1 |
| Sclerotinia sclerotiorum CHEMBL613280 | EC50 | 4.65 | 4.65 | 22160.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sclerotinia sclerotiorum | EC50 | = | 22160.0 | nM | 4.65 | Antifungal activity against Sclerotinia sclerotiorum | 34653771 |
| Rhizoctonia solani | EC50 | = | 22540.0 | nM | 4.65 | Antifungal activity against Rhizoctonia solani | 34653771 |
| MCF7 | EC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 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