Compound Detail
CHEMBL3326326
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 | CHEMBL3326326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUBCJAVHOZSHBP-LBPRGKRZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
2.86
ALogP
7
HBA
4
HBD
118.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase MEK1/2 CHEMBL3430876 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of constitutively activated GST-tagged human MEK1 S218D/S22D (MEK1DD)... | 25078316 |
| Dual specificity mitogen-activated protein kinase kinase MEK1/2 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of MEK1/2 in rat IEC6 cells assessed as reduction in ERK1/2 loop phos... | 25078316 |
| HT-29 | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human HT-29 cells after 5 days by WST1 assay | 25078316 |
| A-375 | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human A375 cells after 5 days by WST1 assay | 25078316 |
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human HCT116 cells after 5 days by WST1 assay | 25078316 |
| A549 | IC50 | = | 17400.0 | nM | 4.76 | Antiproliferative activity against human A549 cells after 5 days by WST1 assay | 25078316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25078316 | 10.1016/j.ejmech.2014.07.018 | Unchecked | 1 |
| 25078316 | 10.1016/j.ejmech.2014.07.018 | Dual specificity mitogen-activated protein kinase kinase MEK1/2 | 1 |
| 25078316 | 10.1016/j.ejmech.2014.07.018 | HT-29 | 1 |
| 25078316 | 10.1016/j.ejmech.2014.07.018 | A-375 | 1 |
| 25078316 | 10.1016/j.ejmech.2014.07.018 | A549 | 1 |
| 25078316 | 10.1016/j.ejmech.2014.07.018 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine