Compound Detail
CHEMBL204906
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CC1(C)CC[C@]2(C(=O)OCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL204906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWOCPYLNQOWOQM-PROZZQCMSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
516.8
MW (Da)
5.66
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 24161703 |
| HT-29 | IC50 | = | 24100.0 | nM | 4.62 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 24161703 |
| MCF7 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 24161703 |
| A549 | IC50 | = | 32500.0 | nM | 4.49 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 24161703 |
| NON-PROTEIN TARGET | IC50 | = | 32500.0 | nM | 4.49 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 24161703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21439694 | 10.1016/j.ejmech.2011.02.053 | Glycogen phosphorylase, muscle form | 2 |
| 16246555 | 10.1016/j.bmcl.2005.10.014 | Glycogen phosphorylase, muscle form | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NIH3T3 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A549 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NON-PROTEIN TARGET | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | 8505C | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | HT-29 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | MCF7 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A2780 | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine