Compound Detail
CHEMBL5171140
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Basic Information
| ChEMBL ID | CHEMBL5171140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUPUYLLHTGZRRB-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.74
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 673.0 | 1 |
| cGMP-dependent protein kinase 1 CHEMBL4273 | IC50 | 4.28 | 4.28 | 52800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 221.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 75.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ... | 35816678 |
| Unchecked | IC50 | = | 673.0 | nM | 6.17 | Inhibition of ROCK in rat A7R5 cells assessed as cofilin serine 3 phosphorylatio... | 35816678 |
| cGMP-dependent protein kinase 1 | IC50 | = | 52800.0 | nM | 4.28 | Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed ... | 35816678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35816678 | 10.1021/acs.jmedchem.2c00474 | ADMET | 4 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Unchecked | 2 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Rho-associated protein kinase 2 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | No relevant target | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | cGMP-dependent protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine