Compound Detail
CHEMBL100979
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Basic Information
| ChEMBL ID | CHEMBL100979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZURCICLQQQODJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
1.68
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.38 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 50.12 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Cyclin-dependent kinase 2 | 12941325 |
| Cyclin-dependent kinase 4 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Cyclin-dependent kinase 4 | 12941325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 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 |
| 23374866 | 10.1016/j.bmcl.2013.01.012 | Mitogen-activated protein kinase kinase kinase 14 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine