Compound Detail
CHEMBL1644924
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C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1644924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVORJAOTURUIIX-SREYNKHISA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.8
MW (Da)
6.78
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.07 | 5.07 | 8510.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 4.27 | 4.27 | 53800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 8510.0 | nM | 5.07 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 21123066 |
| BGC-823 | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | 21123066 |
| MCF7 | IC50 | = | 32500.0 | nM | 4.49 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 21123066 |
| Glycogen phosphorylase, muscle form | IC50 | = | 53800.0 | nM | 4.27 | Inhibition of rabbit muscle glycogen phosphorylase a | 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 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | Human immunodeficiency virus 1 | 1 |
| 21123066 | 10.1016/j.bmcl.2010.11.004 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine