Compound Detail
CHEMBL3642002
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OC[C@H](O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3642002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLLWORSXSDVTQA-LJQANCHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.54
ALogP
11
HBA
4
HBD
137.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 1.3 | nM | 8.89 | In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 4.8 | nM | 8.32 | In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... | - |
Data from ChEMBL 36 via Core Engine