Compound Detail
CHEMBL1080402
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Basic Information
| ChEMBL ID | CHEMBL1080402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRUXJXXEIVCNEG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
5.02
ALogP
5
HBA
0
HBD
49.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.62 | 6.845 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of ROCK by enzyme-coupled luciferase-kinase assay | 20167489 |
| Unchecked | IC50 | = | 850.0 | nM | 6.07 | 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