Compound Detail
CHEMBL3893740
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CCNc1cc(O)c2c(c1)/C=C/C[C@H](OC(=O)C(F)(F)F)[C@@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL3893740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEUVTDRGXZZVBE-LRDINNLXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.38
ALogP
8
HBA
3
HBD
122.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.1 | 7.1 | 79.0 | 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 | = | 79.0 | nM | 7.1 | Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELI... | - |
Data from ChEMBL 36 via Core Engine