Compound Detail
CHEMBL521347
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CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
Basic Information
| ChEMBL ID | CHEMBL521347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZYAHEIPPAPADQ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
513.3
MW (Da)
5.55
ALogP
5
HBA
3
HBD
95.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 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 |
| Aorta CHEMBL613606 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| F | 19.0 | % | Macaca mulatta |
| T1/2 | 105.0 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Macaca mulatta |
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 |
| Aorta | IC50 | = | 256.0 | nM | 6.59 | Inhibition of phenylephrine-induced aortic ring contraction in Sprague-Dawley ra... | 18842034 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 398.0 | nM | 6.4 | Inhibition of RSK1 | 18842034 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of p70S6K | 18842034 |
| Cytochrome P450 2C9 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP2C9 | 18842034 |
| Cytochrome P450 3A4 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP3A4 | 18842034 |
| Cytochrome P450 2D6 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of CYP2D6 | 18842034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842034 | 10.1021/jm8005096 | Rattus norvegicus | 5 |
| 18842034 | 10.1021/jm8005096 | Rhesus monkey | 2 |
| 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 |
| 18842034 | 10.1021/jm8005096 | Aorta | 1 |
| 18842034 | 10.1021/jm8005096 | Ribosomal protein S6 kinase beta-1 | 1 |
| 18842034 | 10.1021/jm8005096 | Ribosomal protein S6 kinase alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine