Compound Detail
CHEMBL457887
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Basic Information
| ChEMBL ID | CHEMBL457887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXXLSGQPJORXAM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
3.70
ALogP
8
HBA
1
HBD
93.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.32 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of CDK2 | 18815031 |
| Cyclin-dependent kinase 4 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CDK4 | 18815031 |
| LoVo | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human LoVo cells assessed as BrdU incorporati... | 18815031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18815031 | 10.1016/j.bmcl.2008.09.024 | No relevant target | 2 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | Cyclin-dependent kinase 2 | 1 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | Cyclin-dependent kinase 4 | 1 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | LoVo | 1 |
| 18815031 | 10.1016/j.bmcl.2008.09.024 | Serum | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine