Compound Detail
CHEMBL1644919
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C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1644919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGOYMERPQDWYMI-PSZMUPATSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
731.0
MW (Da)
11.42
ALogP
3
HBA
2
HBD
83.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.17 | 5.17 | 6750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form | IC50 | = | 210.0 | nM | 6.68 | Inhibition of rabbit muscle glycogen phosphorylase a | 21123066 |
| PC-3 | IC50 | = | 6750.0 | nM | 5.17 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 21123066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21123066 | 10.1016/j.bmcl.2010.11.004 | PC-3 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | A549 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | MCF7 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | HeLa | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | BGC-823 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | Glycogen phosphorylase, muscle form | 1 |
Data from ChEMBL 36 via Core Engine