Compound Detail
CHEMBL3426623
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COC(=O)Cc1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3426623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQCRFIIWEURQID-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.57
ALogP
6
HBA
3
HBD
123.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.96 | 7.9 | 1.1 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | 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 | = | 1.1 | nM | 8.96 | Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... | 25898023 |
| Rho-associated protein kinase 2 | IC50 | = | 144.0 | nM | 6.84 | Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... | 25898023 |
| Unchecked | EC50 | = | 220.0 | nM | 6.66 | Inhibition of ROCK-catalysed MLC Thr18/Ser19 phosphorylation in rat A7r5 cells a... | 25898023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Rho-associated protein kinase 2 | 2 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Unchecked | 1 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Rho-associated protein kinase 1 | 1 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine