Compound Detail
CHEMBL3680781
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Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)nnn1-c1nonc1N
Basic Information
| ChEMBL ID | CHEMBL3680781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDEKRIOOXHDCGL-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
1.37
ALogP
13
HBA
3
HBD
179.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 9.24 | 8.98 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 0.57 | nM | 9.24 | IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R... | - |
| Rho-associated protein kinase 2 | IC50 | = | 1.9 | nM | 8.72 | Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured ut... | - |
Data from ChEMBL 36 via Core Engine