Compound Detail
CHEMBL218654
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Basic Information
| ChEMBL ID | CHEMBL218654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLCGNRUTBJTNGH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.22
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Thoracic aorta CHEMBL2367449 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1833.25 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM | 17201405 |
| Thoracic aorta | IC50 | = | 200.0 | nM | 6.7 | Dilatory activity against phenylephrine-induced contraction of Sprague-Dawley ra... | 17201405 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of p70S6K | 17201405 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of RSK1 | 17201405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201405 | 10.1021/jm0609014 | Rattus norvegicus | 5 |
| 17201405 | 10.1021/jm0609014 | Rho-associated protein kinase 1 | 1 |
| 17201405 | 10.1021/jm0609014 | Thoracic aorta | 1 |
| 17201405 | 10.1021/jm0609014 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 17201405 | 10.1021/jm0609014 | Ribosomal protein S6 kinase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine