Compound Detail
CHEMBL3426725
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NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCOCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3426725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHTRISXBMWEIOP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
5.12
ALogP
7
HBA
3
HBD
132.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 79.0 | nM | 7.1 | 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 | Plasma | 3 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Rho-associated protein kinase 2 | 2 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine