Compound Detail
CHEMBL379914
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Basic Information
| ChEMBL ID | CHEMBL379914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQVACJFVYXJFFS-UEKDZROGSA-N |
2
Targets
2
Activities
2
Assay Types
16
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
4.73
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.64
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 68.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 23.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 16.17 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 148.18 | nM | Rattus norvegicus |
| Cmax | 2321.56 | nM | Mus musculus |
| Cmax | 296.37 | nM | Canis lupus familiaris |
| Cmax | 148.18 | nM | Macaca mulatta |
| F | 17.0 | % | Rattus norvegicus |
| F | 11.0 | % | Mus musculus |
| F | 12.0 | % | Macaca mulatta |
| F | 45.0 | % | Canis lupus familiaris |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Mus musculus |
| T1/2 | 5.4 | hr | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of Akt1 using 10 uM ATP | 16403626 |
| Serine/threonine-protein kinase Chk1 | Ki | = | 3162.28 | nM | 5.5 | Inhibition of Chk1 | 19385614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16403626 | 10.1016/j.bmcl.2005.12.017 | Rattus norvegicus | 5 |
| 16403626 | 10.1016/j.bmcl.2005.12.017 | Mus musculus | 5 |
| 16403626 | 10.1016/j.bmcl.2005.12.017 | Canis familiaris | 5 |
| 16403626 | 10.1016/j.bmcl.2005.12.017 | Rhesus monkey | 5 |
| 16403626 | 10.1016/j.bmcl.2005.12.017 | RAC-alpha serine/threonine-protein kinase | 1 |
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine