Compound Detail
CHEMBL3326325
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Basic Information
| ChEMBL ID | CHEMBL3326325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOYIVHVYYYOCHB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
374.8
MW (Da)
3.50
ALogP
6
HBA
3
HBD
97.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase MEK1/2 CHEMBL3430876 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of constitutively activated GST-tagged human MEK1 S218D/S22D (MEK1DD)... | 25078316 |
| Dual specificity mitogen-activated protein kinase kinase MEK1/2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of MEK1/2 in rat IEC6 cells assessed as reduction in ERK1/2 loop phos... | 25078316 |
| HT-29 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human HT-29 cells after 5 days by WST1 assay | 25078316 |
| A-375 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human A375 cells after 5 days by WST1 assay | 25078316 |
| NON-PROTEIN TARGET | IC50 | = | 10300.0 | nM | 4.99 | Antiproliferative activity against human HCT116 cells after 5 days by WST1 assay | 25078316 |
| A549 | IC50 | = | 12000.0 | nM | 4.92 | 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 | 2 |
| 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 | Dual specificity mitogen-activated protein kinase kinase 1 | 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