Compound Detail
CHEMBL5187172
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CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1N(C)CC(=O)N2)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5187172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXAFEJJOSZHVME-HSALFYBXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
2.48
ALogP
7
HBA
2
HBD
93.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (... | 35679512 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) cataly... | 35679512 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 221.0 | nM | 6.66 | Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) cataly... | 35679512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-alpha serine/threonine-protein kinase | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-beta serine/threonine-protein kinase | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine