Compound Detail
CHEMBL232749
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Basic Information
| ChEMBL ID | CHEMBL232749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYAGCZSLJIRCHU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
2.72
ALogP
6
HBA
2
HBD
108.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of CDK2 | 17178224 |
| Cyclin-dependent kinase 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of CDK1 | 17178224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17178224 | 10.1016/j.bmcl.2006.12.011 | Cyclin-dependent kinase 2 | 1 |
| 17178224 | 10.1016/j.bmcl.2006.12.011 | EJ | 1 |
| 17178224 | 10.1016/j.bmcl.2006.12.011 | Cyclin-dependent kinase 1 | 1 |
| 17178224 | 10.1016/j.bmcl.2006.12.011 | HCT-116 | 1 |
| 17178224 | 10.1016/j.bmcl.2006.12.011 | SW-620 | 1 |
| 17178224 | 10.1016/j.bmcl.2006.12.011 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine