Compound Detail
CHEMBL2087078
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
Basic Information
| ChEMBL ID | CHEMBL2087078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEZHPEIEEFTILY-QMMMGPOBSA-N |
3
Targets
5
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
489.2
MW (Da)
3.50
ALogP
6
HBA
3
HBD
96.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.4
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 8.4 | 8.27 | 4.0 | 2 |
| A-375 CHEMBL613859 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.76 | 6.76 | 175.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2162.35 | ng.hr.mL-1 | Mus musculus |
| AUC | 93930.24 | ng.hr.mL-1 | Mus musculus |
| CL | 7.7 | mL.min-1.kg-1 | Mus musculus |
| F | 173.0 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
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 | = | 4.0 | nM | 8.4 | Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 7.2 | nM | 8.14 | Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs... | 22506516 |
| A-375 | EC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay | 22506516 |
| HCT-116 | EC50 | = | 175.0 | nM | 6.76 | Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiterG... | 22506516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22506516 | 10.1021/jm2017094 | Mus musculus | 6 |
| 22506516 | 10.1021/jm2017094 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 22506516 | 10.1021/jm2017094 | HCT-116 | 2 |
| 22506516 | 10.1021/jm2017094 | A-375 | 2 |
| 22506516 | 10.1021/jm2017094 | Unchecked | 2 |
| 22506516 | 10.1021/jm2017094 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine