Compound Detail
CHEMBL3890286
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CCN(CC)C1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C1
Basic Information
| ChEMBL ID | CHEMBL3890286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFFUZTBYSYJSTO-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.53
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.85 | 7.464 | 1.4 | 5 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 1.4 | nM | 8.85 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 288.0 | nM | 6.54 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Unchecked | IC50 | = | 288.0 | nM | 6.54 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Unchecked | IC50 | = | 288.0 | nM | 6.54 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
| Unchecked | IC50 | = | 288.0 | nM | 6.54 | Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... | - |
Data from ChEMBL 36 via Core Engine