Compound Detail
CHEMBL4575118
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Basic Information
| ChEMBL ID | CHEMBL4575118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVEABAGWWBLXHR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
4.85
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.04 | 6.625 | 91.0 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of recombinant full length human N-terminal GST-tagged C-terminal His... | 27515719 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of MEK1 in BRAF mutant human A549 cells assessed as reduction in ERK1... | 27515719 |
| Aurora kinase A | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of Aurora A (unknown origin) | 27515719 |
| Focal adhesion kinase 1 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of FAK in human MCF7 cells | 27515719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27515719 | 10.1016/j.bmc.2016.08.002 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | HeLa | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | MCF7 | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | A549 | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | HEK-293T | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | Focal adhesion kinase 1 | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | Epidermal growth factor receptor | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | Aurora kinase A | 1 |
| 27515719 | 10.1016/j.bmc.2016.08.002 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine