Compound Detail
CHEMBL524080
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL524080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBQHMGFOAOJZCG-PDGODTHUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.06
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| WI-38 VA13 CHEMBL612807 | IC50 | 4.17 | 4.17 | 67100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.0 | 4.0 | 99700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay | 15730243 |
| WI-38 VA13 | IC50 | = | 67100.0 | nM | 4.17 | Cytotoxicity against human VA13 cells after 48 hrs by WST-8 assay | 15730243 |
| NON-PROTEIN TARGET | IC50 | = | 99700.0 | nM | 4.0 | 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 | A549 | 2 |
| 27700077 | 10.1021/acs.jnatprod.6b00392 | Amyloid-beta precursor protein | 2 |
| 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