Compound Detail
CHEMBL225282
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Basic Information
| ChEMBL ID | CHEMBL225282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXBJSHXVWUZPRT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.88
ALogP
2
HBA
3
HBD
69.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
| Rho-associated protein kinase CHEMBL2111459 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.26 | 5.26 | 5500.0 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 4.86 | 4.86 | 13900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 257.04 | nM | 6.59 | Inhibition of ROCK | 20347188 |
| Rho-associated protein kinase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Rho kinase | 17046269 |
| Rho-associated protein kinase 2 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay | 22272748 |
| Rho-associated protein kinase 2 | IC50 | = | 5500.0 | nM | 5.26 | FRET-Based Enzyme-Coupled Assay: A robust FRET-based, enzyme-coupled assay forma... | - |
| Rho-associated protein kinase 1 | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr b... | 22272748 |
| Rho-associated protein kinase 1 | IC50 | = | 13900.0 | nM | 4.86 | FRET-Based Enzyme-Coupled Assay: A robust FRET-based, enzyme-coupled assay forma... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17046269 | 10.1016/j.bmc.2006.09.052 | Rho-associated protein kinase | 1 |
| 17046269 | 10.1016/j.bmc.2006.09.052 | C-C chemokine receptor type 2 | 1 |
| 20347188 | 10.1016/j.ejmech.2010.02.059 | Unchecked | 1 |
| 22272748 | 10.1021/jm201289r | Rho-associated protein kinase 2 | 1 |
| 22272748 | 10.1021/jm201289r | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine