Compound Detail
CHEMBL3680749
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CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1
Basic Information
| ChEMBL ID | CHEMBL3680749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMAHIGCEYQYKLG-IBGZPJMESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.26
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.77 | 8.68 | 1.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 1.7 | nM | 8.77 | Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured ut... | - |
| Rho-associated protein kinase 2 | IC50 | = | 2.6 | nM | 8.59 | IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R... | - |
Data from ChEMBL 36 via Core Engine