Compound Detail
CHEMBL3799396
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Basic Information
| ChEMBL ID | CHEMBL3799396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQYMAYUQUXDUNP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
2.77
ALogP
6
HBA
1
HBD
95.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 8/19 CHEMBL3885556 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Cyclin-C/Cyclin-dependent kinase 19 CHEMBL3883323 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 596.0 | mL.min-1.g-1 | Mus musculus |
| CL | 105.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 85.0 | 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 8/19 | IC50 | = | 0.08 | nM | 10.1 | Binding affinity to CDK8/CDK19 in human 7dF3 cells preincubated for 2 hrs follow... | 26796641 |
| Cyclin-C/Cyclin-dependent kinase 19 | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 28... | 26796641 |
| Cyclin-dependent kinase 8 | IC50 | = | 2.7 | nM | 8.57 | Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based... | 26796641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26796641 | 10.1021/acs.jmedchem.5b01685 | ADMET | 3 |
| 26796641 | 10.1021/acs.jmedchem.5b01685 | No relevant target | 2 |
| 26796641 | 10.1021/acs.jmedchem.5b01685 | Cyclin-dependent kinase 8 | 1 |
| 26796641 | 10.1021/acs.jmedchem.5b01685 | Cyclin-C/Cyclin-dependent kinase 19 | 1 |
| 26796641 | 10.1021/acs.jmedchem.5b01685 | Cyclin-dependent kinase 8/19 | 1 |
Data from ChEMBL 36 via Core Engine