Compound Detail
CHEMBL72548
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Basic Information
| ChEMBL ID | CHEMBL72548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYBCPKCAHCAFSQ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
2.37
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.3 | 7.23 | 50.0 | 2 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.03 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibitory concentration against cyclin-dependent kinase 2 | 15081017 |
| Cyclin-dependent kinase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Cyclin-dependent kinase 1 | 15081017 |
| MCF7 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of cyclin-dependent kinase phosphorylation of S249-T252 of Rb protein... | 15081017 |
| MCF7 | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity against BrdU incorporation to MCF-7 cell line following 3 da... | 15081017 |
| Cyclin-dependent kinase 4 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Cyclin-dependent kinase 4 | 15081017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081017 | 10.1016/j.bmcl.2004.02.015 | MCF7 | 2 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 15081017 | 10.1016/j.bmcl.2004.02.015 | Cyclin-dependent kinase 2 | 1 |
| 15081017 | 10.1016/j.bmcl.2004.02.015 | Cyclin-dependent kinase 4 | 1 |
| 15081017 | 10.1016/j.bmcl.2004.02.015 | Cyclin-dependent kinase 1 | 1 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | Serum | 1 |
Data from ChEMBL 36 via Core Engine