Compound Detail
CHEMBL416056
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL416056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOZFSFOOLUUIGY-IYYJOCMQSA-N |
14
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
467.5
MW (Da)
3.66
ALogP
7
HBA
2
HBD
94.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.52
Ki 5 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Myosin light chain kinase, smooth muscle CHEMBL2428 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.75 | 7.6833 | 18.0 | 3 |
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Death-associated protein kinase 3 CHEMBL2468 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Unchecked | 4 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 26 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Ribosomal protein S6 kinase alpha-3 | 2 |
| 17266195 | 10.1021/jm051074u | Mitogen-activated protein kinase kinase kinase 9 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase kinase 2 | 2 |
| 17266195 | 10.1021/jm051074u | High affinity nerve growth factor receptor | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 18077363 | 10.1073/pnas.0708800104 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 25 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Myosin light chain kinase, smooth muscle | 1 |
| 17266195 | 10.1021/jm051074u | Choline O-acetyltransferase | 1 |
| 17266195 | 10.1021/jm051074u | Vascular endothelial growth factor receptor 2 | 1 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 17266195 | 10.1021/jm051074u | Protein kinase C (PKC) | 1 |
| 17266195 | 10.1021/jm051074u | Death-associated protein kinase 3 | 1 |
| 17266195 | 10.1021/jm051074u | Mitogen-activated protein kinase kinase kinase 10 | 1 |
| 17266195 | 10.1021/jm051074u | Mitogen-activated protein kinase kinase kinase 11 | 1 |
| - | 10.1016/0960-894X(95)00188-Y | Choline O-acetyltransferase | 1 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | NCI-H460 | 1 |
| 14552792 | 10.1016/s0960-894x(03)00792-3 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine