Compound Detail
CHEMBL524438
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C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23C=C[C@]1(C)OC3
Basic Information
| ChEMBL ID | CHEMBL524438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNRPRCNFCIXWMI-RWENRCFFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.01
ALogP
2
HBA
1
HBD
29.5
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 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.08 | 4.08 | 83800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 83800.0 | nM | 4.08 | Cytotoxicity against human WI38 cells by WST-8 assay | 16933868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16933868 | 10.1021/np0680073 | A549 | 2 |
| 16933868 | 10.1021/np0680073 | ADMET | 1 |
| 16933868 | 10.1021/np0680073 | WI-38 VA13 | 1 |
| 16933868 | 10.1021/np0680073 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine