Compound Detail
CHEMBL5424479
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CC1(C)CCC[C@]2(C)[C@H]3Cc4c(O)c(O)cc(C(=O)O)c4[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5424479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHIWXTBJJVEYGM-VYXDICFBSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
4.85
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.75
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Rhizoctonia solani CHEMBL613272 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Sclerotinia sclerotiorum CHEMBL613280 | EC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of PI3Kbeta (unknown origin) | 38557062 |
| Rhizoctonia solani | EC50 | = | 18000.0 | nM | 4.75 | Antifungal activity against Rhizoctonia solani | 38557062 |
| Sclerotinia sclerotiorum | EC50 | = | 26000.0 | nM | 4.58 | Antifungal activity against Sclerotinia sclerotiorum | 38557062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Sclerotinia sclerotiorum | 2 |
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Rhizoctonia solani | 2 |
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Botrytis cinerea | 1 |
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Fusarium graminearum | 1 |
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Phytophthora capsici | 1 |
| 38557062 | 10.1021/acs.jnatprod.4c00037 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
Data from ChEMBL 36 via Core Engine