Compound Detail
CHEMBL3426727
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NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)OC3CCCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3426727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHOGYLAGNKCLK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
5.88
ALogP
6
HBA
3
HBD
123.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.58 | 7.58 | 26.0 | 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 |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... | 25898023 |
| Unchecked | EC50 | = | 26.0 | nM | 7.58 | 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 | 2 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine