Compound Detail
CHEMBL5404628
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C=C1C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@]12CCC1=C(C[C@@H]([C@@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](OC(C)=O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]34C)OC1=O)C2
Basic Information
| ChEMBL ID | CHEMBL5404628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBVXLUQSMOXYMA-VNKOUUMLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
989.3
MW (Da)
9.27
ALogP
12
HBA
0
HBD
164.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human hormone nonresponsive PC-3 cells assessed as reductio... | 38414352 |
| HFF | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human HFF cells assessed as reduction in cell proliferation... | 38414352 |
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human hormone nonresponsive and Castration-resistant 22Rv1 ... | 38414352 |
| DU-145 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human hormone nonresponsive DU-145 cells assessed as reduct... | 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