Compound Detail
CHEMBL4218471
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COC[C@H]1CC[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 | CHEMBL4218471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOAPHXVWCJVEPY-XXUMMOLISA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
3.33
ALogP
8
HBA
3
HBD
106.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.75
Kd 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta CHEMBL4105899 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.02 | 6.83 | 96.0 | 2 |
| OVCAR-3 CHEMBL614213 | EC50 | 4.75 | 4.645 | 18000.0 | 2 |
| A549 CHEMBL392 | EC50 | 4.57 | 4.525 | 27000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 14-3-3 protein zeta/delta | Kd | = | 18.0 | nM | 7.75 | Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of pro... | 29398541 |
| Unchecked | Kd | = | 96.0 | nM | 7.02 | Stabilization of mode-3 phosphopeptide FAM-KRSHpSV binding to recombinant 14-3-3... | 36182801 |
| Unchecked | Kd | = | 230.0 | nM | 6.64 | Stabilization of mode-1 phosphopeptide FAM-KRSHpSVP binding to recombinant 14-3-... | 36182801 |
| OVCAR-3 | EC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of human OVCAR3 cells incubated for 7 days in presence of 400 ... | 29398541 |
| A549 | EC50 | = | 27000.0 | nM | 4.57 | Growth inhibition of human A549 cells incubated for 6 days in presence of 400 U/... | 29398541 |
| OVCAR-3 | EC50 | = | 29000.0 | nM | 4.54 | Growth inhibition of human OVCAR3 cells incubated for 7 days in absence of 400 U... | 29398541 |
| A549 | EC50 | = | 33000.0 | nM | 4.48 | Growth inhibition of human A549 cells incubated for 6 days in absence of 400 U/m... | 29398541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29398541 | 10.1016/j.bmcl.2018.01.030 | A549 | 3 |
| 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 |
| 36182801 | 10.1016/j.bmc.2022.117020 | Unchecked | 2 |
| 36182801 | 10.1016/j.bmc.2022.117020 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine