Compound Detail
CHEMBL364226
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CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(C)c3)[nH]c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL364226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHCOZCJPPTVVOW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.8
MW (Da)
5.54
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 15537345 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 870.0 | nM | 6.06 | Inhibition of Cyclin-dependent kinase 1-cyclin B | 15537345 |
| HCT-116 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human colon carcinoma cell (HCT116) proliferation | 15537345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15537345 | 10.1021/jm020455u | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine