Compound Detail
CHEMBL2348339
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Basic Information
| ChEMBL ID | CHEMBL2348339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEXAFBASLBZBIA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
17
PK Parameters
15
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
2.69
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.75
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cyclin-dependent kinase 8/19 CHEMBL3885556 | IC50 | 7.3 | 7.3 | 50.6 | 1 |
| Cyclin-dependent kinase 8/19 CHEMBL3885556 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| CDK8/CDK19 CHEMBL4888455 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1100.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9.0 | ng.hr.mL-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6911.94 | nM | Rattus norvegicus |
| Cmax | 18.23 | nM | Mus musculus |
| F | 71.0 | % | Rattus norvegicus |
| F | 14.0 | % | Mus musculus |
| T1/2 | 3.22 | hr | Rattus norvegicus |
| T1/2 | 2.77 | hr | Rattus norvegicus |
| T1/2 | 0.25 | hr | Mus musculus |
| T1/2 | 0.86 | hr | Mus musculus |
| Vd | 8.1 | L.kg-1 | Rattus norvegicus |
| Vd | 4.2 | L.kg-1 | Rattus norvegicus |
| Vd | 4.23 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 8 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay | 34742889 |
| Cyclin-dependent kinase 8/19 | IC50 | = | 50.6 | nM | 7.3 | Inhibition of CDK8/CDK19 in HEK293 cells by NF-kappaB reporter assay | - |
| CDK8/CDK19 | EC50 | = | 180.0 | nM | 6.75 | Inhibition of CDK8/CDK19 assessed as rescue of proliferation of RPS19-deficient ... | - |
| Cyclin-dependent kinase 8/19 | EC50 | = | 180.0 | nM | 6.75 | The CDK8/CDK19 Inhibitor DBA-8 Rescues Proliferation of RPS19-Deficient Erythroi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23453217 | 10.1016/j.bmc.2013.01.071 | Rattus norvegicus | 14 |
| 31101474 | 10.1016/j.bmcl.2019.05.014 | Cytochrome P450 3A4 | 2 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cytochrome P450 3A4 | 2 |
| 23453217 | 10.1016/j.bmc.2013.01.071 | Liver microsomes | 1 |
| 23453217 | 10.1016/j.bmc.2013.01.071 | Unchecked | 1 |
| 31101474 | 10.1016/j.bmcl.2019.05.014 | Cytochrome P450 1A2 | 1 |
| 31101474 | 10.1016/j.bmcl.2019.05.014 | Cytochrome P450 2C9 | 1 |
| 31101474 | 10.1016/j.bmcl.2019.05.014 | Cytochrome P450 2C19 | 1 |
| 31101474 | 10.1016/j.bmcl.2019.05.014 | Cytochrome P450 2D6 | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Unchecked | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cytochrome P450 1A2 | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cytochrome P450 2C9 | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cytochrome P450 2C19 | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cytochrome P450 2D6 | 1 |
| 34742889 | 10.1016/j.bmcl.2021.128440 | Cyclin-dependent kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine