Compound Detail
CHEMBL2087082
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Basic Information
| ChEMBL ID | CHEMBL2087082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEYHNMFRDWRJGB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.2
MW (Da)
3.73
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.89
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 8.89 | 8.755 | 1.3 | 2 |
| A-375 CHEMBL613859 | EC50 | 8.31 | 8.31 | 4.9 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.88 | 6.88 | 132.0 | 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 | EC50 | = | 1.3 | nM | 8.89 | Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 2.4 | nM | 8.62 | Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs... | 22506516 |
| A-375 | EC50 | = | 4.9 | nM | 8.31 | Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay | 22506516 |
| HCT-116 | EC50 | = | 132.0 | nM | 6.88 | Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiterG... | 22506516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22506516 | 10.1021/jm2017094 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 22506516 | 10.1021/jm2017094 | HCT-116 | 1 |
| 22506516 | 10.1021/jm2017094 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine