Compound Detail
CHEMBL4796289
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Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4796289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDKTYVXXYUJVJM-FBHGDYMESA-N |
| Parent Compound | CHEMBL4594250 |
| Active Moiety | CHEMBL4753043 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.89
ALogP
5
HBA
2
HBD
94.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in b... | 32805407 |
| Rho-associated protein kinase 1 | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in b... | 32805407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32805407 | 10.1016/j.bmcl.2020.127474 | Rho-associated protein kinase 2 | 1 |
| 32805407 | 10.1016/j.bmcl.2020.127474 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine