Compound Detail
CHEMBL2023158
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Basic Information
| ChEMBL ID | CHEMBL2023158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDTFYYZHMRBVHK-LJQANCHMSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.60
ALogP
3
HBA
3
HBD
74.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.28 | 7.0933 | 52.0 | 3 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.91 | 6.15 | 122.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of human recombinant ROCK2 by ELISA | 34236862 |
| Rho-associated protein kinase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay | 22272748 |
| Rho-associated protein kinase 2 | IC50 | = | 100.0 | nM | 7.0 | FRET-Based Enzyme-Coupled Assay: A robust FRET-based, enzyme-coupled assay forma... | - |
| Rho-associated protein kinase 1 | IC50 | = | 122.0 | nM | 6.91 | Inhibition of human recombinant ROCK1 by ELISA | 34236862 |
| Rho-associated protein kinase 1 | IC50 | = | 1690.0 | nM | 5.77 | Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr b... | 22272748 |
| Rho-associated protein kinase 1 | IC50 | = | 1690.0 | nM | 5.77 | FRET-Based Enzyme-Coupled Assay: A robust FRET-based, enzyme-coupled assay forma... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22272748 | 10.1021/jm201289r | Rho-associated protein kinase 2 | 1 |
| 22272748 | 10.1021/jm201289r | Rho-associated protein kinase 1 | 1 |
| 22272748 | 10.1021/jm201289r | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34236862 | 10.1021/acs.jmedchem.1c00410 | Rho-associated protein kinase 1 | 1 |
| 34236862 | 10.1021/acs.jmedchem.1c00410 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine