Compound Detail
CHEMBL4225401
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Basic Information
| ChEMBL ID | CHEMBL4225401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKPWJQOZGFKGHI-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.2
MW (Da)
2.26
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1470.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 73.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 675.57 | nM | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | 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 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 h... | 29317148 |
| COLO 205 | IC50 | = | 7.2 | nM | 8.14 | Antiproliferative activity against human COLO205 cells harboring BRAF mutant/wil... | 29317148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29317148 | 10.1016/j.bmc.2017.12.019 | Rattus norvegicus | 6 |
| 29317148 | 10.1016/j.bmc.2017.12.019 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 29317148 | 10.1016/j.bmc.2017.12.019 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine