Compound Detail
CHEMBL3827673
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Basic Information
| ChEMBL ID | CHEMBL3827673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFDTYIAEGUXEIR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
| CL | 525.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 383.33 | mL.min-1.kg-1 | Mus musculus |
| F | 8.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 25.0 | nM | 7.6 | Competitive binding affinity to full length His-tagged human recombinant CDK8/cy... | 27326329 |
| Cyclin-dependent kinase 8 | IC50 | = | 65.0 | nM | 7.19 | Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincub... | 27326329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27326329 | 10.1021/acsmedchemlett.6b00022 | ADMET | 3 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Mus musculus | 3 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | CDK8/Cyclin C | 1 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Cyclin-dependent kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine