Compound Detail
CHEMBL2064631
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CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C(F)(F)F)n[nH]c2C1(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2064631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVGVXGWSXFIODS-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.43
ALogP
5
HBA
2
HBD
90.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PAK 4 | EC50 | = | 1.0 | nM | 9.0 | Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay | 22554206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22554206 | 10.1021/jm300204j | Rattus norvegicus | 4 |
| 22554206 | 10.1021/jm300204j | Mus musculus | 2 |
| 22554206 | 10.1021/jm300204j | NON-PROTEIN TARGET | 2 |
| 22554206 | 10.1021/jm300204j | Unchecked | 2 |
| 22554206 | 10.1021/jm300204j | Serine/threonine-protein kinase PAK 4 | 1 |
| 22554206 | 10.1021/jm300204j | No relevant target | 1 |
| 22554206 | 10.1021/jm300204j | Liver microsomes | 1 |
| 22554206 | 10.1021/jm300204j | AMP-activated protein kinase, AMPK | 1 |
| 22554206 | 10.1021/jm300204j | Cyclin-dependent kinase 7 | 1 |
| 22554206 | 10.1021/jm300204j | Mitogen-activated protein kinase 1 | 1 |
| 22554206 | 10.1021/jm300204j | Lymphokine-activated killer T-cell-originated protein kinase | 1 |
| 22554206 | 10.1021/jm300204j | Glycogen synthase kinase-3 beta | 1 |
| 22554206 | 10.1021/jm300204j | Serine/threonine-protein kinase MARK1 | 1 |
| 22554206 | 10.1021/jm300204j | Serine/threonine-protein kinase 26 | 1 |
Data from ChEMBL 36 via Core Engine