Compound Detail
CHEMBL4788625
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CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@](C)([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]3(C)C(=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4788625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXZVBPOYCKIXHN-BQQQYNKZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
1.27
ALogP
12
HBA
5
HBD
205.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human MCF7 cells incubated for 48 hrs by [3H]... | 33289552 |
| MDA-MB-435 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human MDA-MB-435 cells incubated for 48 hrs b... | 33289552 |
| SW480 | IC50 | = | 60000.0 | nM | 4.22 | Antiproliferative activity against human SW480 cells incubated for 72 hrs by MTT... | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-435 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine