Compound Detail
CHEMBL5218600
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C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OCc4ccc(C(=O)OC)cc4)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5218600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNNRJHZPBGYUGD-ZDBFOUCOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
728.9
MW (Da)
4.50
ALogP
11
HBA
4
HBD
153.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.22 | 6.195 | 600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 600.0 | nM | 6.22 | Stabilization of mode-3 phosphopeptide FAM-KRSHpSV binding to recombinant 14-3-3... | 36182801 |
| Unchecked | Kd | = | 680.0 | nM | 6.17 | Stabilization of mode-1 phosphopeptide FAM-KRSHpSVP binding to recombinant 14-3-... | 36182801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36182801 | 10.1016/j.bmc.2022.117020 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine