Compound Detail
CHEMBL5288938
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C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL5288938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLYIIJVXJVEICJ-CZUNFGTBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
812.5
MW (Da)
6.21
ALogP
9
HBA
3
HBD
148.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Akt1 (unknown origin) | 34411892 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of Akt3 (unknown origin) | 34411892 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 6.8 | nM | 8.17 | Inhibition of Akt2 (unknown origin) | 34411892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34411892 | 10.1016/j.ejmech.2021.113749 | RAC-alpha serine/threonine-protein kinase | 1 |
| 34411892 | 10.1016/j.ejmech.2021.113749 | RAC-beta serine/threonine-protein kinase | 1 |
| 34411892 | 10.1016/j.ejmech.2021.113749 | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine