Compound Detail
CHEMBL2178598
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C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL2178598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVKUGJVIBUMCFL-WRWLIDTKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
2.97
ALogP
7
HBA
3
HBD
101.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.22 | 7.775 | 6.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 2.0 | nM | 8.7 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at... | 22934575 |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | Competitive inhibition of PKA expressed in Escherichia coli assessed as fluoresc... | 22934575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22934575 | 10.1021/jm301024w | RAC-alpha serine/threonine-protein kinase | 2 |
| 22934575 | 10.1021/jm301024w | Unchecked | 1 |
| 22934575 | 10.1021/jm301024w | RAC-beta serine/threonine-protein kinase | 1 |
| 22934575 | 10.1021/jm301024w | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine