Compound Detail
CHEMBL258040
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Basic Information
| ChEMBL ID | CHEMBL258040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXYIRNXOAJYLCU-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
3.27
ALogP
5
HBA
2
HBD
98.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| EJ CHEMBL614292 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of CDK2 | 18353638 |
| Cyclin-dependent kinase 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of CDK1 | 18353638 |
| Cyclin-dependent kinase 4 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of CDK4 | 18353638 |
| EJ | IC50 | = | 980.0 | nM | 6.01 | Antiproliferative activity against human EJ cells after 48 hrs | 18353638 |
| A549 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human A549 cells after 48 hrs | 18353638 |
| HCT-116 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human HCT116 cells after 48 hrs | 18353638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18353638 | 10.1016/j.bmcl.2008.03.002 | Cyclin-dependent kinase 2 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | Cyclin-dependent kinase 4 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | Cyclin-dependent kinase 1 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | EJ | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | HCT-116 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | A549 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | SW-620 | 1 |
| 18353638 | 10.1016/j.bmcl.2008.03.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine