Compound Detail
CHEMBL126545
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Basic Information
| ChEMBL ID | CHEMBL126545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJQPROAZGIYDBL-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.57
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of GST-MLK3 expressed in baculovirus | 17266195 |
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of GST-MLK1 expressed in baculovirus | 17266195 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 220.0 | nM | 6.66 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring the... | 14552791 |
| NCI-H460 | IC50 | = | 2840.0 | nM | 5.55 | Inhibition of human NCI-H460 (lung) carcinoma cell proliferation | 14552791 |
| HCT-116 | IC50 | = | 3020.0 | nM | 5.52 | Inhibition of human HCT(colon) carcinoma cell proliferation | 14552791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552791 | 10.1016/s0960-894x(03)00791-1 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 14552791 | 10.1016/s0960-894x(03)00791-1 | HCT-116 | 1 |
| 14552791 | 10.1016/s0960-894x(03)00791-1 | NCI-H460 | 1 |
| 17266195 | 10.1021/jm051074u | Mitogen-activated protein kinase kinase kinase 9 | 1 |
| 17266195 | 10.1021/jm051074u | Mitogen-activated protein kinase kinase kinase 11 | 1 |
Data from ChEMBL 36 via Core Engine