Compound Detail
CHEMBL5748748
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CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc6c(n5)CCN(C(=O)CO)C6)ncc4F)cc3n21
Basic Information
| ChEMBL ID | CHEMBL5748748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDTYYNPPVROBPA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
3.47
ALogP
8
HBA
2
HBD
109.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 7.43 | 7.43 | 36.8 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 0.12 | nM | 9.92 | CDK4 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 1.87 | nM | 8.73 | CDK6 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 17.6 | nM | 7.75 | CDK2 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| Cyclin-dependent kinase 5 | IC50 | = | 36.8 | nM | 7.43 | CDK5 Inhibition Assay: Test compounds (compound of the present invention, refere... | - |
| CDK6/cyclin D3 | IC50 | = | 17600.0 | nM | 4.75 | Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp... | - |
Data from ChEMBL 36 via Core Engine