Compound Detail
CHEMBL2146926
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C\[C@H](C)C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2146926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPBTWJBTBMLMJQ-AKHCDKHLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
6.51
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.76 | nM | 9.12 | Cytotoxicity against human HCT116 assessed as decrease in cell count after 120 h... | 22926068 |
| NON-PROTEIN TARGET | IC50 | = | 5.05 | nM | 8.3 | Cytotoxicity against human HN12 assessed as decrease in cell count after 120 hrs | 22926068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22926068 | 10.1016/j.bmcl.2012.07.095 | Mus musculus | 3 |
| 22926068 | 10.1016/j.bmcl.2012.07.095 | NON-PROTEIN TARGET | 2 |
| 22926068 | 10.1016/j.bmcl.2012.07.095 | HCT-116 | 1 |
| 22926068 | 10.1016/j.bmcl.2012.07.095 | T47D | 1 |
| 22926068 | 10.1016/j.bmcl.2012.07.095 | T98G | 1 |
Data from ChEMBL 36 via Core Engine