Compound Detail
CHEMBL2069016
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CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
Basic Information
| ChEMBL ID | CHEMBL2069016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOBHQOYFBDNLMA-BAEBVKMLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.01
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.27 | 5.57 | 540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 540.0 | nM | 6.27 | Time dependent inhibition of CYP3A in human liver microsomes using midazolam as ... | 35094507 |
| Unchecked | IC50 | = | 13400.0 | nM | 4.87 | Time dependent inhibition of CYP3A in human liver microsomes incubated for 30 mi... | 35094507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35094507 | 10.1021/acs.jmedchem.1c01875 | Unchecked | 3 |
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine