Compound Detail
CHEMBL4213770
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CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4213770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRZXXIFFAPRYRR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.19
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.45 | 7.45 | 35.9 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.43 | 5.43 | 3740.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 4.69 | 4.69 | 20225.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 35.9 | nM | 7.45 | Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for ... | 29074254 |
| COLO 205 | IC50 | = | 3740.0 | nM | 5.43 | Antiproliferative activity against human COLO205 cells after 96 hrs by CCK-8 ass... | 29074254 |
| Cyclin-dependent kinase 1 | IC50 | = | 20225.0 | nM | 4.69 | 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 | 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