Compound Detail
CHEMBL426818
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Basic Information
| ChEMBL ID | CHEMBL426818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGPPBMDIMQEVBD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.15
ALogP
9
HBA
2
HBD
101.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.55 | 5.55 | 2819.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 4.0 | nM | 8.4 | Inhibition of [32P]ATP binding to Cyclin dependant kinase 4-cyclin D | 15801830 |
| MDA-MB-435 | IC50 | = | 190.0 | nM | 6.72 | In vitro inhibitory concentration is measured by the incorporation of [14C]thymi... | 15801830 |
| HCT-116 | IC50 | = | 340.0 | nM | 6.47 | In vitro inhibitory concentration is measured by the incorporation of [14C]thymi... | 15801830 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 2819.0 | nM | 5.55 | Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A | 15801830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 4/cyclin D | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 2/cyclin A | 1 |
| 15801830 | 10.1021/jm049355+ | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15801830 | 10.1021/jm049355+ | HCT-116 | 1 |
| 15801830 | 10.1021/jm049355+ | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine