Compound Detail
CHEMBL1933936
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Basic Information
| ChEMBL ID | CHEMBL1933936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSSBOOQPHTZACI-CYBMUJFWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
4.03
ALogP
5
HBA
4
HBD
82.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Erk phosphorylation in human HT-29 cells | 22119475 |
| Dual specificity mitogen-activated protein kinase kinase; MEK1/2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 2... | 22119475 |
| HT-29 | IC50 | = | 91.0 | nM | 7.04 | Antiproliferative activity against human HT-29 cells | 22119475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22119475 | 10.1016/j.bmcl.2011.10.105 | Unchecked | 1 |
| 22119475 | 10.1016/j.bmcl.2011.10.105 | HT-29 | 1 |
| 22119475 | 10.1016/j.bmcl.2011.10.105 | Dual specificity mitogen-activated protein kinase kinase; MEK1/2 | 1 |
Data from ChEMBL 36 via Core Engine