Compound Detail
CHEMBL302854
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Basic Information
| ChEMBL ID | CHEMBL302854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBSMKKXBEWWBIS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.2
MW (Da)
4.61
ALogP
3
HBA
3
HBD
87.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.58 | 5.58 | 2640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 630.0 | nM | 6.2 | Inhibitory activity against Cyclin-dependent kinase 4-cyclin D1 using Rb21 as su... | 12747775 |
| NCI-H460 | IC50 | = | 1780.0 | nM | 5.75 | Inhibition of cell growth of NCI-H460 tumor cell lines | 12747775 |
| HCT-116 | IC50 | = | 2640.0 | nM | 5.58 | Inhibition of cell growth of HCT116 tumor cell lines | 12747775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747775 | 10.1021/jm0256169 | Cyclin-dependent kinase 4 | 2 |
| 12747775 | 10.1021/jm0256169 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12747775 | 10.1021/jm0256169 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12747775 | 10.1021/jm0256169 | CaM kinase II | 1 |
| 12747775 | 10.1021/jm0256169 | cAMP-dependent protein kinase (PKA) | 1 |
| 12747775 | 10.1021/jm0256169 | HCT-116 | 1 |
| 12747775 | 10.1021/jm0256169 | NCI-H460 | 1 |
| 12747775 | 10.1021/jm0256169 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine