Compound Detail
CHEMBL1215304
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COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2
Basic Information
| ChEMBL ID | CHEMBL1215304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFWDPXHTWJXOEI-RUZDIDTESA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
19
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.46
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Serine/threonine-protein kinase MRCK alpha CHEMBL4516 | IC50 | 6.17 | 6.17 | 669.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | - | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 1.017 | hr | Homo sapiens |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| Vd | 9.5 | 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 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ROCK1 | 20684608 |
| Rho-associated protein kinase 2 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 20684608 |
| Serine/threonine-protein kinase MRCK alpha | IC50 | = | 669.0 | nM | 6.17 | Inhibition of MRCKalpha | 20684608 |
| Unchecked | IC50 | = | 5130.0 | nM | 5.29 | Inhibition of PKA | 20684608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684608 | 10.1021/jm100579r | Rattus norvegicus | 6 |
| 20684608 | 10.1021/jm100579r | Unchecked | 3 |
| 20684608 | 10.1021/jm100579r | Rho-associated protein kinase 2 | 2 |
| 20684608 | 10.1021/jm100579r | Liver microsomes | 1 |
| 34388381 | 10.1016/j.ejmech.2021.113742 | Rho-associated protein kinase 2 | 1 |
| 20684608 | 10.1021/jm100579r | Mitogen-activated protein kinase 10 | 1 |
| 20684608 | 10.1021/jm100579r | Cytochrome P450 1A2 | 1 |
| 20684608 | 10.1021/jm100579r | Rho-associated protein kinase 1 | 1 |
| 20684608 | 10.1021/jm100579r | Cytochrome P450 3A4 | 1 |
| 20684608 | 10.1021/jm100579r | Cytochrome P450 2C9 | 1 |
| 20684608 | 10.1021/jm100579r | Cytochrome P450 2D6 | 1 |
| 20684608 | 10.1021/jm100579r | Serine/threonine-protein kinase 33 | 1 |
| 20684608 | 10.1021/jm100579r | Serine/threonine-protein kinase 38 | 1 |
| 20684608 | 10.1021/jm100579r | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 20684608 | 10.1021/jm100579r | Serine/threonine-protein kinase LATS2 | 1 |
| 20684608 | 10.1021/jm100579r | Serine/threonine-protein kinase MRCK beta | 1 |
| 20684608 | 10.1021/jm100579r | Dual specificity protein kinase CLK1 | 1 |
| 20684608 | 10.1021/jm100579r | Dual specificity protein kinase CLK4 | 1 |
| 20684608 | 10.1021/jm100579r | Serine/threonine-protein kinase MRCK alpha | 1 |
Data from ChEMBL 36 via Core Engine