Compound Detail
CHEMBL520828
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COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL520828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEWPHZNCWUIEEN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
489.9
MW (Da)
5.37
ALogP
5
HBA
3
HBD
91.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 108.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 58.0 | % | Rattus norvegicus |
| T1/2 | 1.133 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SP... | 18842034 |
| Cytochrome P450 2D6 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CYP2D6 | 18842034 |
| Aorta | IC50 | = | 200.0 | nM | 6.7 | Inhibition of phenylephrine-induced aortic ring contraction in Sprague-Dawley ra... | 18842034 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of RSK1 | 18842034 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of p70S6K | 18842034 |
| Cytochrome P450 3A4 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of CYP3A4 | 18842034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842034 | 10.1021/jm8005096 | Rattus norvegicus | 4 |
| 18842034 | 10.1021/jm8005096 | Unchecked | 2 |
| 18842034 | 10.1021/jm8005096 | Rho-associated protein kinase 1 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 2D6 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 3A4 | 1 |
| 18842034 | 10.1021/jm8005096 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 18842034 | 10.1021/jm8005096 | Ribosomal protein S6 kinase beta-1 | 1 |
| 18842034 | 10.1021/jm8005096 | Aorta | 1 |
Data from ChEMBL 36 via Core Engine