Compound Detail
CHEMBL477063
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Basic Information
| ChEMBL ID | CHEMBL477063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQVHAOBYHJYZSQ-QPEQYQDCSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.2
MW (Da)
1.80
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi... | 19317452 |
| Cyclin-dependent kinase 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil... | 19317452 |
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human MCF7 cells after 3 days by SRB assay | 19317452 |
| HCT-116 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human HCT116 cells after 3 days by SRB assay | 19317452 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi... | 19317452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317452 | 10.1021/jm801026e | Liver microsomes | 2 |
| 19317452 | 10.1021/jm801026e | MCF7 | 1 |
| 19317452 | 10.1021/jm801026e | HCT-116 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 2 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine