Compound Detail
CHEMBL4469434
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Basic Information
| ChEMBL ID | CHEMBL4469434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAMDLIMJLAPZGX-QGZVFWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
360.5
MW (Da)
5.03
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Rho-associated protein kinase CHEMBL2111459 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Rho-associated protein kinase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of ROCK1/2 in human PANC1 cells assessed as reduction in MYPT1 phosph... | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 160.0 | nM | 6.8 | 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 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine