Compound Detail
CHEMBL5178687
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COc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5178687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCCMYBKAZCDQGX-LZYBPNLTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.05
ALogP
7
HBA
3
HBD
129.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-5 CHEMBL4237 | IC50 | 9.2 | 8.75 | 0.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-5 | IC50 | = | 0.631 | nM | 9.2 | Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 73... | 35859861 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | RSK2 Inhibition Assay: RSK2 CTD and His6-ERK2 were expressed and purified as des... | - |
| Ribosomal protein S6 kinase alpha-5 | IC50 | = | 5.012 | nM | 8.3 | Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to ... | 35859861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859861 | 10.1021/acsmedchemlett.2c00134 | Ribosomal protein S6 kinase alpha-5 | 19 |
Data from ChEMBL 36 via Core Engine