Compound Detail
CHEMBL383037
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CN(C)c1ccc2c(CC(=O)O[C@@H]3CC(=O)c4coc5c4[C@@]3(C)c3ccc4c(c3C5=O)CCC4=O)cc(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL383037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMXSPYGTCNQZFR-GOXGLGGOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
4.17
ALogP
9
HBA
0
HBD
124.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 1.9 | nM | 8.72 | Inhibition of PI3 kinase p110alpha/p85-alpha complex | 16464575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464575 | 10.1016/j.bmcl.2006.01.091 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine