Compound Detail
CHEMBL2087079
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Basic Information
| ChEMBL ID | CHEMBL2087079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJAVJYYBFRTIAU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
409.2
MW (Da)
2.86
ALogP
5
HBA
4
HBD
99.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.47
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 8.47 | 8.33 | 3.4 | 2 |
| A-375 CHEMBL613859 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.71 | 6.71 | 193.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 306.91 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 527.88 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 0.36 | hr | Rattus norvegicus |
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 | = | 3.4 | nM | 8.47 | Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 6.4 | nM | 8.19 | Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs... | 22506516 |
| A-375 | EC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay | 22506516 |
| HCT-116 | EC50 | = | 193.0 | nM | 6.71 | Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiterG... | 22506516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22506516 | 10.1021/jm2017094 | Rattus norvegicus | 6 |
| 22506516 | 10.1021/jm2017094 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 22506516 | 10.1021/jm2017094 | A-375 | 2 |
| 22506516 | 10.1021/jm2017094 | Unchecked | 2 |
| 22506516 | 10.1021/jm2017094 | HCT-116 | 1 |
| 22506516 | 10.1021/jm2017094 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine