Compound Detail
CHEMBL4217121
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COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL4217121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGEBEGDIDBNSOC-IFACKABFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.45
ALogP
9
HBA
4
HBD
127.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.48
Kd 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta CHEMBL4105899 | Kd | 8.14 | 8.14 | 7.3 | 1 |
| OVCAR-3 CHEMBL614213 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta | Kd | = | 7.3 | nM | 8.14 | Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of pro... | 29398541 |
| OVCAR-3 | EC50 | = | 3300.0 | nM | 5.48 | Growth inhibition of human OVCAR3 cells incubated for 7 days in presence of 400 ... | 29398541 |
| A549 | EC50 | = | 11000.0 | nM | 4.96 | Growth inhibition of human A549 cells incubated for 6 days in presence of 400 U/... | 29398541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29398541 | 10.1016/j.bmcl.2018.01.030 | A549 | 7 |
| 29398541 | 10.1016/j.bmcl.2018.01.030 | OVCAR-3 | 2 |
| 29398541 | 10.1016/j.bmcl.2018.01.030 | 14-3-3 protein zeta/delta | 2 |
Data from ChEMBL 36 via Core Engine