Compound Detail
CHEMBL3793353
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Basic Information
| ChEMBL ID | CHEMBL3793353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWTNLZZEPSCAIH-IJLUTSLNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
2.65
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ROCK-2 (unknown origin) | 27080184 |
| Rho-associated protein kinase 2 | Ki | = | 10.0 | nM | 8.0 | Inhibition of ROCK2 (unknown origin) assessed as inhibition constant | 26486225 |
| Rho-associated protein kinase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of ROCK-1 (unknown origin) | 27080184 |
| Unchecked | IC50 | = | 290.0 | nM | 6.54 | Inhibition of PKA (unknown origin) | 27080184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27080184 | 10.1016/j.bmcl.2016.03.113 | Unchecked | 1 |
| 27080184 | 10.1016/j.bmcl.2016.03.113 | Rho-associated protein kinase 1 | 1 |
| 27080184 | 10.1016/j.bmcl.2016.03.113 | Rho-associated protein kinase 2 | 1 |
| 26486225 | 10.1021/acs.jmedchem.5b00683 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine