Compound Detail
CHEMBL1254114
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CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
Basic Information
| ChEMBL ID | CHEMBL1254114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXLHXKTNFICLL-QFIPXVFZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
5.32
ALogP
4
HBA
3
HBD
92.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.89 | 7.7 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2.8 | nM | 8.55 | Inhibition of myristoylated AKT1 M227G mutant expressed in HEK293T cells by in v... | 19465931 |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Inhibition of myristoylated AKT3 M229G mutant expressed in HEK293T cells by in v... | 19465931 |
| Unchecked | IC50 | = | 31.0 | nM | 7.51 | Inhibition of myristoylated AKT2 M225G mutant expressed in HEK293T cells by in v... | 19465931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19465931 | 10.1038/nchembio.183 | RAC-alpha serine/threonine-protein kinase | 45 |
| 19465931 | 10.1038/nchembio.183 | Unchecked | 32 |
| 19465931 | 10.1038/nchembio.183 | RAC-beta serine/threonine-protein kinase | 1 |
| 19465931 | 10.1038/nchembio.183 | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine