Compound Detail
CHEMBL4082872
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CO[C@H]1OC(=O)/C(=C\N(C2CC2)C2CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL4082872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRWNYKICZDVTGY-PRPMWUFESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.04
ALogP
9
HBA
1
HBD
119.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Inhibition of PI3K (unknown origin) | 27996267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27996267 | 10.1021/acs.jmedchem.6b00788 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine