Compound Detail
CHEMBL4447521
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Basic Information
| ChEMBL ID | CHEMBL4447521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQMRBDRBWNQOMI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.70
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of PKA (unknown origin) | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u... | 30384606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Unchecked | 2 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 1 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine