Compound Detail
CHEMBL5220627
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COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC([C@H](C)CNC(C)=O)=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 | CHEMBL5220627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCKZOGVMCJBFNG-DJRWQDSDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
2.45
ALogP
9
HBA
4
HBD
135.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.36 | 7.16 | 44.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 44.0 | nM | 7.36 | Stabilization of mode-3 phosphopeptide FAM-KRSHpSV binding to recombinant 14-3-3... | 36182801 |
| Unchecked | Kd | = | 110.0 | nM | 6.96 | 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 |
| 36182801 | 10.1016/j.bmc.2022.117020 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine