Compound Detail
CHEMBL308116
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Basic Information
| ChEMBL ID | CHEMBL308116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SURAWNCCJQUSIR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.85
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.66 | 7.495 | 22.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 22.0 | nM | 7.66 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 47.0 | nM | 7.33 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 in enzymatic ass... | 12824014 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 75.0 | nM | 7.12 | Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 in enzymatic assa... | 12824014 |
| NCI-H460 | IC50 | = | 1170.0 | nM | 5.93 | In vitro antiproliferative activity against human carcinoma cell line H460 (lung... | 12824014 |
| HCT-116 | IC50 | = | 2110.0 | nM | 5.68 | In vitro antiproliferative activity against human carcinoma cell line HCT116 (co... | 12824014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824014 | 10.1016/s0960-894x(03)00461-x | HCT-116 | 3 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | Cyclin-dependent kinase 4/cyclin D1 | 2 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | Cyclin-dependent kinase 4 | 2 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | cAMP-dependent protein kinase (PKA) | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | NCI-H460 | 1 |
| 12824014 | 10.1016/s0960-894x(03)00461-x | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine