Compound Detail
CHEMBL1207227
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Basic Information
| ChEMBL ID | CHEMBL1207227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYYOTMYLPPUWCF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
2.44
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of CDK2 | 16584130 |
| Cyclin-dependent kinase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of CDK1 | 16584130 |
| Cyclin-dependent kinase 4 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK4 | 16584130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18824607 | 10.1128/aac.00903-08 | ADMET | 2 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 4 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 1 | 1 |
| 18824607 | 10.1128/aac.00903-08 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine