Compound Detail
CHEMBL362121
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CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(OC)c3)[nH]c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL362121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMAATFOSBVBQSU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.8
MW (Da)
4.94
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 15537345 |
| HCT-116 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human colon carcinoma cell (HCT116) proliferation | 15537345 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 860.0 | nM | 6.07 | Inhibition of Cyclin-dependent kinase 1-cyclin B | 15537345 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of Cyclin-dependent kinase 4-cyclin D1 | 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