Compound Detail
CHEMBL445732
PERVILLEINE A Enter ChEMBL ID:
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COc1cc(/C=C/C(=O)O[C@@H]2C3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC([C@@H]2O)N3C)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL445732 |
| Name | PERVILLEINE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWTUMFZGWWGYGZ-IHJRPKSHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
2.73
ALogP
12
HBA
1
HBD
131.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 200.0 | nM | 6.7 | Inhibition of P-glycoprotein in human multi-drug resistant CEM/VBL100 cells asse... | 21650152 |
| NON-PROTEIN TARGET | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human multidrug-resistant SKVLB1 cells in presence of adria... | 11754602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754602 | 10.1021/np010295+ | NON-PROTEIN TARGET | 5 |
| 11754602 | 10.1021/np010295+ | Lu1 | 1 |
| 11754602 | 10.1021/np010295+ | Col2 | 1 |
| 11754602 | 10.1021/np010295+ | KB | 1 |
| 11754602 | 10.1021/np010295+ | LNCaP | 1 |
| 11754602 | 10.1021/np010295+ | SW626 | 1 |
| 11754602 | 10.1021/np010295+ | SK-OV-3 | 1 |
| 21650152 | 10.1021/np200391c | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine