Compound Detail
CHEMBL1077314
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Basic Information
| ChEMBL ID | CHEMBL1077314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKBAPYGVRCEGCL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
4.35
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.39 | 7.56 | 4.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.1 | nM | 8.39 | Inhibition of ROCK by enzyme-coupled luciferase-kinase assay | 20167489 |
| Unchecked | IC50 | = | 187.0 | nM | 6.73 | Inhibition of PKA | 20167489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Unchecked | 3 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Cytochrome P450 2C9 | 1 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Cytochrome P450 2D6 | 1 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Cytochrome P450 3A4 | 1 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine