Compound Detail
CHEMBL485612
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COc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
Basic Information
| ChEMBL ID | CHEMBL485612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYHGSJHFMYWTNJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.9
MW (Da)
4.90
ALogP
6
HBA
3
HBD
104.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 53.0 | % | Rattus norvegicus |
| T1/2 | 46.0 | 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 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SP... | 18842034 |
| Cytochrome P450 2D6 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CYP2D6 | 18842034 |
| Cytochrome P450 3A4 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of CYP3A4 | 18842034 |
| Cytochrome P450 2C9 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of CYP2C9 | 18842034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842034 | 10.1021/jm8005096 | Rattus norvegicus | 4 |
| 18842034 | 10.1021/jm8005096 | Rho-associated protein kinase 1 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 2C9 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 2D6 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine