Compound Detail
CHEMBL2216826
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CCNc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL2216826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWUFVYLAWAXDHQ-KZBZMQHESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
2.27
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
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 | = | 5.2 | nM | 8.28 | Inhibition of MEK1 | 22621397 |
| Mitogen-activated protein kinase kinase kinase 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of MEKK1 | 22621397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22621397 | 10.1021/jm3003203 | Mitogen-activated protein kinase kinase kinase 1 | 1 |
| 22621397 | 10.1021/jm3003203 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine