Compound Detail
CHEMBL5981421
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CCN1CCC(COc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5981421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVVGSZJKQAELIC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
5.70
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 6.15 | 6.15 | 705.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 0.16 | nM | 9.8 | CDK4 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 4.72 | nM | 8.33 | CDK6 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 368.0 | nM | 6.43 | CDK2 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 5 | IC50 | = | 705.0 | nM | 6.15 | CDK5 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
Data from ChEMBL 36 via Core Engine