Compound Detail
CHEMBL5864341
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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CCC6)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5864341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOJPAVACYRFOBK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.94
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 4/6 CHEMBL3885553 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.32 | 6.32 | 474.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.24 | 6.24 | 572.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B CHEMBL6066545 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 2.0 | nM | 8.7 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| Cyclin-dependent kinase 4/6 | IC50 | = | 31.0 | nM | 7.51 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 474.0 | nM | 6.32 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| CDK9/cyclin T1 | IC50 | = | 572.0 | nM | 6.24 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 1050.0 | nM | 5.98 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B | IC50 | = | 2350.0 | nM | 5.63 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
Data from ChEMBL 36 via Core Engine