Compound Detail
CHEMBL1644920
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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)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1644920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNFNOEWYRUOREW-MWDQPZIQSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
759.1
MW (Da)
11.59
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 5.54 | 5.54 | 2870.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form | IC50 | = | 2870.0 | nM | 5.54 | Inhibition of rabbit muscle glycogen phosphorylase a | 21123066 |
| PC-3 | IC50 | = | 5320.0 | nM | 5.27 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 21123066 |
| BGC-823 | IC50 | = | 9540.0 | nM | 5.02 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | 21123066 |
| HeLa | IC50 | = | 17100.0 | nM | 4.77 | Cytotoxicity against human HeLa 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