Compound Detail
CHEMBL451719
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C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
Basic Information
| ChEMBL ID | CHEMBL451719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNIOBQJVCREXJD-LPPFXQTFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.47
ALogP
4
HBA
0
HBD
59.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 520.0 | nM | 6.28 | Time dependent inhibition of CYP3A in human liver microsomes using midazolam as ... | 35094507 |
| MH60 | IC50 | = | 2400.0 | nM | 5.62 | Growth inhibition of IL6-dependent mouse MH60 cells after 72 hrs by MTT assay in... | 15620253 |
| Unchecked | IC50 | = | 5930.0 | nM | 5.23 | Time dependent inhibition of CYP3A in human liver microsomes incubated for 30 mi... | 35094507 |
| MH60 | IC50 | = | 8400.0 | nM | 5.08 | Growth inhibition of IL-6-independent mouse MH60 cells after 72 hrs by MTT assay | 15620253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35094507 | 10.1021/acs.jmedchem.1c01875 | Unchecked | 3 |
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
| 15620253 | 10.1021/np049950e | MH60 | 2 |
Data from ChEMBL 36 via Core Engine