Compound Detail
CHEMBL279405
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Basic Information
| ChEMBL ID | CHEMBL279405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMDWITMUBUAPGL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.57
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibition of human CDK2/cyclin E. | 12643928 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 240.0 | nM | 6.62 | Inhibitory concentration against CDK1/cyclin B was determined | 12643928 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CDK7/cyclin H | 12643928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Cyclin-dependent kinase 4/cyclin D | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | cAMP-dependent protein kinase (PKA) | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Protein kinase C (PKC) | 1 |
| 12643928 | 10.1016/s0960-894x(03)00034-9 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine