Compound Detail
CHEMBL5408627
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C=C1C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C=C1C
Basic Information
| ChEMBL ID | CHEMBL5408627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDLDFFFALBTBNR-NSYRIIBJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.16
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human hormone nonresponsive PC-3 cells assessed as reductio... | 38414352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38414352 | 10.1021/acs.jnatprod.3c01003 | LNCaP | 1 |
| 38414352 | 10.1021/acs.jnatprod.3c01003 | Unchecked | 1 |
| 38414352 | 10.1021/acs.jnatprod.3c01003 | DU-145 | 1 |
| 38414352 | 10.1021/acs.jnatprod.3c01003 | PC-3 | 1 |
| 38414352 | 10.1021/acs.jnatprod.3c01003 | HFF | 1 |
Data from ChEMBL 36 via Core Engine