Compound Detail
CHEMBL2177369
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C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL2177369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLELDVURKKAFNR-QEMXTEJRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.0
MW (Da)
3.25
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.05 | 7.165 | 9.0 | 2 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1595.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.0 | nM | 8.05 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 22.0 | nM | 7.66 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 530.0 | nM | 6.28 | Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at... | 22934575 |
| Unchecked | IC50 | = | 1595.0 | nM | 5.8 | 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