Compound Detail
CHEMBL480746
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Basic Information
| ChEMBL ID | CHEMBL480746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYWFLGVPKXPOKG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
3.54
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.4 | 8.11 | 4.0 | 2 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 533.01 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 0.6167 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.6167 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| Vd | 0.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ROCK2 | 18990570 |
| Rho-associated protein kinase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 18990570 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 15.9 | nM | 7.8 | Inhibition of human S6K1 using KKRNRTLTK peptide substrate by radiometric assay | 33479660 |
| Unchecked | IC50 | = | 82.0 | nM | 7.09 | Inhibition of PKA | 18990570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479660 | 10.1039/c9md00537d | ADMET | 9 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Rho-associated protein kinase 2 | 2 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Liver microsomes | 1 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Unchecked | 1 |
| 33479660 | 10.1039/c9md00537d | Ribosomal protein S6 kinase beta-1 | 1 |
| 33479660 | 10.1039/c9md00537d | Cytochrome P450 1A2 | 1 |
| 33479660 | 10.1039/c9md00537d | Cytochrome P450 2C9 | 1 |
| 33479660 | 10.1039/c9md00537d | Cytochrome P450 2D6 | 1 |
| 33479660 | 10.1039/c9md00537d | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine