Compound Detail
CHEMBL402759
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Basic Information
| ChEMBL ID | CHEMBL402759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACNJMIYZGUUYIE-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.95
ALogP
4
HBA
2
HBD
95.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| EJ CHEMBL614292 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK2 | 18353638 |
| SW-620 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human SW620 cells after 48 hrs | 18353638 |
| Cyclin-dependent kinase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of CDK1 | 18353638 |
| EJ | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human EJ cells after 48 hrs | 18353638 |
| A549 | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human A549 cells after 48 hrs | 18353638 |
| HCT-116 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human HCT116 cells after 48 hrs | 18353638 |
| Cyclin-dependent kinase 4 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CDK4 | 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