Compound Detail
CHEMBL3542386
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H](O)CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3542386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHRGJVVEKNHIIE-PTNHXQMASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.68
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver microsome CHEMBL2367379 | IC50 | 7.8 | 7.5733 | 16.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver microsome | IC50 | = | 16.0 | nM | 7.8 | Drug metabolism in human liver microsomes assessed as IC50 for ritonavir-mediate... | 22301272 |
| Liver microsome | IC50 | = | 32.0 | nM | 7.5 | Drug metabolism in human liver microsomes assessed as IC50 for ketoconazole-medi... | 22301272 |
| Liver microsome | IC50 | = | 38.0 | nM | 7.42 | Drug metabolism in human liver microsomes assessed as IC50 for docetaxel-mediate... | 22301272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22301272 | 10.1124/dmd.111.041681 | ADMET | 27 |
| 22301272 | 10.1124/dmd.111.041681 | Liver microsome | 15 |
| 22301272 | 10.1124/dmd.111.041681 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine