Compound Detail
CHEMBL157822
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COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3=O
Basic Information
| ChEMBL ID | CHEMBL157822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYBAPNLYWRMTJL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
88.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Myosin light chain kinase, smooth muscle CHEMBL2428 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| cGMP-dependent protein kinase 1 CHEMBL3183 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C (PKC) | IC50 | = | 4.0 | nM | 8.4 | Tested for inhibition of protein kinase C from rat brain | - |
| Myosin light chain kinase, smooth muscle | IC50 | = | 120.0 | nM | 6.92 | Tested for inhibition of Myosin light chain kinase from chicken gizzard | - |
| Unchecked | IC50 | = | 510.0 | nM | 6.29 | Tested for inhibition of catalytic subunit of cAMP-dependent protein kinase from... | - |
| cGMP-dependent protein kinase 1 | IC50 | = | 4800.0 | nM | 5.32 | Tested for inhibition of cGMP-dependent protein kinase from bovine lung | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)00458-R | Protein kinase C (PKC) | 1 |
| - | 10.1016/0960-894X(94)00458-R | Unchecked | 1 |
| - | 10.1016/0960-894X(94)00458-R | cGMP-dependent protein kinase 1 | 1 |
| - | 10.1016/0960-894X(94)00458-R | Myosin light chain kinase, smooth muscle | 1 |
| - | 10.1016/0960-894X(94)00458-R | Tyrosine-protein kinase Blk | 1 |
Data from ChEMBL 36 via Core Engine