Compound Detail
CHEMBL2376663
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Basic Information
| ChEMBL ID | CHEMBL2376663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZDHOKPYJLKZIM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
588.4
MW (Da)
4.42
ALogP
5
HBA
3
HBD
113.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human A375 cells expressing BRAF V600E mutant... | 23474388 |
| A-375 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati... | 26611920 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay | 23474388 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat... | 26611920 |
| HCT-116 | IC50 | = | 155.0 | nM | 6.81 | Antiproliferative activity against human HCT116 cells expressing KRAS G13D mutan... | 23474388 |
| NON-PROTEIN TARGET | IC50 | = | 155.0 | nM | 6.81 | Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat... | 26611920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23474388 | 10.1016/j.bmcl.2013.02.028 | Rattus norvegicus | 3 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | ADMET | 2 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | NON-PROTEIN TARGET | 1 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | HCT-116 | 1 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | A-375 | 1 |
| 23474388 | 10.1016/j.bmcl.2013.02.028 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | A-375 | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine