Compound Detail
CHEMBL4213557
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Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC6CC6)CC5)cn4)ncn3)cc2n1C(C)C
Basic Information
| ChEMBL ID | CHEMBL4213557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUTSNVSLGLNUDW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
4.58
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.99 | 6.99 | 103.1 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 6 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| Cyclin-dependent kinase 4 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| Cyclin-dependent kinase 1 | IC50 | = | 103.1 | nM | 6.99 | Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| COLO 205 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human COLO205 cells after 96 hrs by CCK-8 ass... | 29074254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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