Compound Detail
CHEMBL3221812
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COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
Basic Information
| ChEMBL ID | CHEMBL3221812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZBHPAKTNOSDFP-WIYYLYMNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.36
ALogP
6
HBA
2
HBD
88.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL5490 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay | - |
| Rho-associated protein kinase 2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00194E | Rho-associated protein kinase 2 | 2 |
| - | 10.1039/C0MD00194E | Unchecked | 1 |
| - | 10.1039/C0MD00194E | Serine/threonine-protein kinase MRCK alpha | 1 |
Data from ChEMBL 36 via Core Engine