Compound Detail
CHEMBL4071040
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Basic Information
| ChEMBL ID | CHEMBL4071040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYCMNQWPVCUOPZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.94
ALogP
8
HBA
2
HBD
116.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
EC50 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 8 CHEMBL5719 | EC50 | 9.46 | 9.46 | 0.3 | 1 |
| Cyclin-C/Cyclin-dependent kinase 19 CHEMBL3883323 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 71.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 8 | EC50 | = | 0.35 | nM | 9.46 | Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphoryl... | 28302507 |
| Cyclin-C/Cyclin-dependent kinase 19 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown ori... | 28302507 |
| CDK8/Cyclin C | IC50 | = | 1.4 | nM | 8.85 | Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown orig... | 28302507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28302507 | 10.1016/j.bmc.2017.02.038 | No relevant target | 1 |
| 28302507 | 10.1016/j.bmc.2017.02.038 | Cyclin-C/Cyclin-dependent kinase 19 | 1 |
| 28302507 | 10.1016/j.bmc.2017.02.038 | Liver | 1 |
| 28302507 | 10.1016/j.bmc.2017.02.038 | Cyclin-dependent kinase 8 | 1 |
| 28302507 | 10.1016/j.bmc.2017.02.038 | CDK8/Cyclin C | 1 |
Data from ChEMBL 36 via Core Engine