Compound Detail
CHEMBL5422811
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Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc2c(c1)OCCn1nccc1-2
Basic Information
| ChEMBL ID | CHEMBL5422811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHJMPYMFPPTBO-VASSOYJASA-N |
| Parent Compound | CHEMBL5499424 |
| Active Moiety | CHEMBL5499424 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.10
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| N2a CHEMBL614062 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of AKT1 (unknown origin) | 37749892 |
| Rho-associated protein kinase 2 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of ROCK2 (unknown origin) | 37749892 |
| N2a | IC50 | = | 1130.0 | nM | 5.95 | 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