Compound Detail
CHEMBL4218267
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CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4218267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWTFYOIDRQEIOZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.94
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 424.9 | ng.hr.mL-1 | Mus musculus |
| CL | 37.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1015.57 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| Cyclin-dependent kinase 4 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| COLO 205 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human COLO205 cells after 96 hrs by CCK-8 ass... | 29074254 |
| Cyclin-dependent kinase 1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29074254 | 10.1016/j.bmcl.2017.09.050 | Mus musculus | 4 |
| 29074254 | 10.1016/j.bmcl.2017.09.050 | Cyclin-dependent kinase 6 | 1 |
| 29074254 | 10.1016/j.bmcl.2017.09.050 | Cyclin-dependent kinase 4 | 1 |
| 29074254 | 10.1016/j.bmcl.2017.09.050 | Cyclin-dependent kinase 1 | 1 |
| 29074254 | 10.1016/j.bmcl.2017.09.050 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine