Compound Detail
CHEMBL84944
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Basic Information
| ChEMBL ID | CHEMBL84944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUSYHQBFGFIWOG-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.15
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Cyclin-dependent kinase 2 | 10891109 |
| Cyclin-dependent kinase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Cyclin-dependent kinase 1 | 10891109 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B | 12392733 |
| CCRF-CEM | IC50 | = | 6700.0 | nM | 5.17 | In vitro cytotoxic effect on CEM cancer cell line | 12392733 |
| HOS | IC50 | = | 12000.0 | nM | 4.92 | In vitro cytotoxic effect on HOS cancer cell line | 12392733 |
| G-361 | IC50 | = | 12000.0 | nM | 4.92 | In vitro cytotoxic effect on G361 cancer cell line | 12392733 |
| MCF7 | IC50 | = | 14800.0 | nM | 4.83 | In vitro cytotoxic effect on MCF-7 cancer cell line | 12392733 |
| K562 | IC50 | = | 16100.0 | nM | 4.79 | In vitro cytotoxic effect on K562 cancer cell line | 12392733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10891109 | 10.1021/jm990506w | Cyclin-dependent kinase 1 | 1 |
| 10891109 | 10.1021/jm990506w | Cyclin-dependent kinase 2 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | MCF7 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | K562 | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | CCRF-CEM | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | HOS | 1 |
| 12392733 | 10.1016/s0960-894x(02)00693-5 | G-361 | 1 |
Data from ChEMBL 36 via Core Engine