Compound Detail
CHEMBL5406146
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Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
Basic Information
| ChEMBL ID | CHEMBL5406146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QATIZTLQXHYBTO-LWHGMNCYSA-N |
| Parent Compound | CHEMBL5499004 |
| Active Moiety | CHEMBL5499004 |
3
Targets
3
Activities
1
Assay Types
28
PK Parameters
20
Publications
0
Known Names
Molecular Properties
509.4
MW (Da)
3.92
ALogP
6
HBA
2
HBD
68.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 10.64 | 10.64 | 0.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| N2a CHEMBL614062 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 281.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 315.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 297.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 422.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 481.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 650.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 1548.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 1685.0 | ng.hr.mL-1 | Mus musculus |
| CL | 53.03 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 441.55 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 256.24 | mL.min-1.kg-1 | Mus musculus |
| CL | 98.92 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 109.94 | nM | Rattus norvegicus |
| Cmax | 189.05 | nM | Mus musculus |
| Cmax | 1101.93 | nM | Mus musculus |
| F | 10.6 | % | Rattus norvegicus |
| Fu | 0.0313 | - | Rattus norvegicus |
| MRT | 3.3 | hr | Rattus norvegicus |
| MRT | 6.6 | hr | Rattus norvegicus |
| MRT | 6.2 | hr | Mus musculus |
| MRT | 3.2 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 2.7 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 0.023 | nM | 10.64 | Inhibition of AKT1 (unknown origin) | 37749892 |
| Rho-associated protein kinase 2 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of ROCK2 (unknown origin) | 37749892 |
| N2a | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against mouse Neuro2a cells assessed as reduction in ... | 37749892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37749892 | 10.1021/acs.jmedchem.3c00829 | ADMET | 36 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | N2a | 18 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Unchecked | 3 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Glycogen synthase kinase-3 beta | 2 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Rho-associated protein kinase 2 | 2 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | RAC-alpha serine/threonine-protein kinase | 2 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | cGMP-dependent protein kinase 1 | 2 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | cAMP-dependent protein kinase (PKA) | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | cAMP-dependent protein kinase catalytic subunit beta | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | cGMP-dependent protein kinase 2 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | RAC-gamma serine/threonine-protein kinase | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Serine/threonine-protein kinase N1 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Serine/threonine-protein kinase N2 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Ribosomal protein S6 kinase alpha-4 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Ribosomal protein S6 kinase | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | RAC-beta serine/threonine-protein kinase | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Protein kinase C eta type | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Serine/threonine-protein kinase Sgk2 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | Ribosomal protein S6 kinase alpha-6 | 1 |
| 37749892 | 10.1021/acs.jmedchem.3c00829 | cAMP-dependent protein kinase catalytic subunit PRKX | 1 |
Data from ChEMBL 36 via Core Engine