Compound Detail
CHEMBL99842
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Basic Information
| ChEMBL ID | CHEMBL99842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCRPPLDDHBLUES-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.06
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.54 | 5.54 | 2884.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of Cyclin-dependent kinase 2 | 12941325 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 2884.03 | nM | 5.54 | Inhibition of CDK2/Cyclin E (unknown origin) | 26741853 |
| Cyclin-dependent kinase 4 | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of Cyclin-dependent kinase 4 | 12941325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941325 | 10.1016/s0960-894x(03)00638-3 | Cyclin-dependent kinase 4 | 1 |
| 12941325 | 10.1016/s0960-894x(03)00638-3 | Cyclin-dependent kinase 2 | 1 |
| 26741853 | 10.1016/j.ejmech.2015.12.023 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine