Compound Detail
CHEMBL483574
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COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cn1
Basic Information
| ChEMBL ID | CHEMBL483574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKNOJWWMOBXREH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
4.76
ALogP
6
HBA
3
HBD
104.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SP... | 18842034 |
| Cytochrome P450 2D6 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP2D6 | 18842034 |
| Cytochrome P450 3A4 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP3A4 | 18842034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine