Compound Detail
CHEMBL3581527
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COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL3581527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIKVLVXRTSIVCI-ZZQXDGLRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
3.52
ALogP
15
HBA
3
HBD
210.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Ki 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 7.67 | 7.67 | 21.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.58 | nM | 8.8 | Growth inhibition of human Toledo cells after 72 hrs by particle counter based c... | 25808573 |
| Protein kinase C alpha type | Ki | = | 21.2 | nM | 7.67 | Inhibition of [20-3H]phorbol 12,13-dibutyrate binding to human PKCalpha by scint... | 25808573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25808573 | 10.1021/acs.jnatprod.5b00094 | U-937 | 6 |
| 25808573 | 10.1021/acs.jnatprod.5b00094 | Toledo | 1 |
| 25808573 | 10.1021/acs.jnatprod.5b00094 | NON-PROTEIN TARGET | 1 |
| 25808573 | 10.1021/acs.jnatprod.5b00094 | Protein kinase C alpha type | 1 |
Data from ChEMBL 36 via Core Engine