Compound Detail
CHEMBL498255
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C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]2CC[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL498255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGJJEFIRPZZQMS-CJKXXWDTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.7
MW (Da)
7.63
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay | 15730243 |
| NON-PROTEIN TARGET | IC50 | = | 65000.0 | nM | 4.19 | Cytotoxicity against human Hep G2 cells after 48 hrs by WST-8 assay | 15730243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15730243 | 10.1021/np040072u | ADMET | 1 |
| 15730243 | 10.1021/np040072u | WI-38 VA13 | 1 |
| 15730243 | 10.1021/np040072u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine