Compound Detail
CHEMBL3581146
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Basic Information
| ChEMBL ID | CHEMBL3581146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTXPZKBYVPEULR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.14
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Ki 2 meas. best 7.75
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 1 CHEMBL3231 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Ki | 6.11 | 6.11 | 780.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.42 | 5.42 | 3800.0 | 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 recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ... | 35816678 |
| Rho-associated protein kinase 1 | Ki | = | 18.0 | nM | 7.75 | Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-As... | 26039570 |
| cAMP-dependent protein kinase catalytic subunit alpha | Ki | = | 780.0 | nM | 6.11 | Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg... | 26039570 |
| Unchecked | IC50 | = | 830.0 | nM | 6.08 | Inhibition of ROCK in rat A7R5 cells assessed as cofilin serine 3 phosphorylatio... | 35816678 |
| Cytochrome P450 3A4 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of CYP3A4 (unknown origin) | 26039570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35816678 | 10.1021/acs.jmedchem.2c00474 | No relevant target | 3 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Rho-associated protein kinase 1 | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Unchecked | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Cytochrome P450 3A4 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Rho-associated protein kinase 2 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine