Compound Detail
CHEMBL5399312
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Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
Basic Information
| ChEMBL ID | CHEMBL5399312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQSURLBTGTTYKQ-LWHGMNCYSA-N |
| Parent Compound | CHEMBL5498566 |
| Active Moiety | CHEMBL5498566 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
5.31
ALogP
6
HBA
2
HBD
68.2
PSA (Ų)
0.44
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| N2a CHEMBL614062 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 0.14 | nM | 9.85 | Inhibition of AKT1 (unknown origin) | 37749892 |
| N2a | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against mouse Neuro2a cells assessed as reduction in ... | 37749892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37749892 | 10.1021/acs.jmedchem.3c00829 | N2a | 4 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Rho-associated protein kinase 2 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine