Compound Detail
CHEMBL2087462
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Basic Information
| ChEMBL ID | CHEMBL2087462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOOQXAKAICKOPK-LLVKDONJSA-N |
3
Targets
5
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.3
MW (Da)
2.80
ALogP
7
HBA
4
HBD
103.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.05
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | EC50 | 9.05 | 9.005 | 0.9 | 2 |
| A-375 CHEMBL613859 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1107.24 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2868.75 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1875.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | 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 | = | 0.9 | nM | 9.05 | Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | EC50 | = | 1.1 | nM | 8.96 | Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs... | 22506516 |
| A-375 | EC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo... | 22506516 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay | 22506516 |
| HCT-116 | EC50 | = | 62.0 | nM | 7.21 | 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 | 8 |
| 22506516 | 10.1021/jm2017094 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 22506516 | 10.1021/jm2017094 | Unchecked | 2 |
| 22506516 | 10.1021/jm2017094 | HCT-116 | 1 |
| 22506516 | 10.1021/jm2017094 | A-375 | 1 |
| 22506516 | 10.1021/jm2017094 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine