Compound Detail
CHEMBL109863
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL109863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZTUSOXSLKTKJQ-CIXPXFMPSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
3.60
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Hs-578T CHEMBL614645 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Calu-1 CHEMBL613505 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30629433 |
| Unchecked | EC50 | = | 2100.0 | nM | 5.68 | Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea... | 32649211 |
| HeLa | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 30629433 |
| Hs-578T | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... | 32649211 |
| BT-549 | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ... | 32649211 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30629433 |
| U-251 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay | 30629433 |
| Calu-1 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay | 30629433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32649211 | 10.1021/acs.jnatprod.0c00423 | Unchecked | 2 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | PC-3 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | HeLa | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | MCF7 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | Calu-1 | 1 |
| 30629433 | 10.1021/acs.jnatprod.8b00630 | U-251 | 1 |
| 32649211 | 10.1021/acs.jnatprod.0c00423 | BT-549 | 1 |
| 32649211 | 10.1021/acs.jnatprod.0c00423 | Hs-578T | 1 |
| 32649211 | 10.1021/acs.jnatprod.0c00423 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine