Compound Detail
CHEMBL3581116
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Basic Information
| ChEMBL ID | CHEMBL3581116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGDPWNMLZDLIAA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
3.39
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | Ki | = | 170.0 | nM | 6.77 | Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-As... | 26039570 |
| cAMP-dependent protein kinase catalytic subunit alpha | Ki | = | 3500.0 | nM | 5.46 | Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg... | 26039570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26039570 | 10.1021/acs.jmedchem.5b00424 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Rho-associated protein kinase 1 | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine