Compound Detail
CHEMBL3680721
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CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
Basic Information
| ChEMBL ID | CHEMBL3680721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAUMKECENUNFIM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
2.53
ALogP
12
HBA
3
HBD
170.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.74 | 8.525 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 1.8 | nM | 8.74 | Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured ut... | - |
| Rho-associated protein kinase 2 | IC50 | = | 4.9 | nM | 8.31 | IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R... | - |
Data from ChEMBL 36 via Core Engine