Compound Detail
CHEMBL455446
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Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1
Basic Information
| ChEMBL ID | CHEMBL455446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBYZEUXGUGGXGN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.25
ALogP
6
HBA
3
HBD
118.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.115 | 75.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 18996009 |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | Inhibition of PKA | 18996009 |
| Unchecked | IC50 | = | 78.0 | nM | 7.11 | Inhibition of PKA | 20167489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Unchecked | 3 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Rho-associated protein kinase 2 | 2 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Unchecked | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine