Compound Detail
CHEMBL44119
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Basic Information
| ChEMBL ID | CHEMBL44119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNKSRGHGPSHYIW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.40
ALogP
7
HBA
3
HBD
83.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 110.0 | nM | 6.96 | Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) | 15027857 |
| Cyclin-dependent kinase 4 | Ki | = | 370.0 | nM | 6.43 | Inhibitory activity against human CDK4 (Cyclin dependent kinase 4) | 15027857 |
| Homo sapiens | IC50 | = | 1600.0 | nM | 5.8 | Anti-proliferative activity against human tumor cell lines A549, HT-29 and SaOS-... | 15027857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 2 | 1 |
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 4 | 1 |
| 15027857 | 10.1021/jm0309957 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine