Compound Detail
CHEMBL3774402
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Basic Information
| ChEMBL ID | CHEMBL3774402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIIQUEYXCDAEGD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.03
ALogP
5
HBA
1
HBD
76.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 103.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 59.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 6.0 | nM | 8.22 | Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cy... | 26852363 |
| Cyclin-dependent kinase 8 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CDK8 (unknown origin) expressed in 7dF3 clone of human HEK293 cell... | 26852363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26852363 | 10.1016/j.bmcl.2016.01.062 | ADMET | 3 |
| 26852363 | 10.1016/j.bmcl.2016.01.062 | Liver microsome | 2 |
| 26852363 | 10.1016/j.bmcl.2016.01.062 | CDK8/Cyclin C | 1 |
| 26852363 | 10.1016/j.bmcl.2016.01.062 | Cyclin-dependent kinase 8 | 1 |
| 26852363 | 10.1016/j.bmcl.2016.01.062 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine