Compound Detail
CHEMBL483401
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CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
Basic Information
| ChEMBL ID | CHEMBL483401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYYWLFZGFMIWIW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
5.41
ALogP
5
HBA
3
HBD
95.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 65.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SP... | 18842034 |
| Cytochrome P450 3A4 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of CYP3A4 | 18842034 |
| Cytochrome P450 2D6 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP2D6 | 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 2D6 | 1 |
| 18842034 | 10.1021/jm8005096 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine