Compound Detail
CHEMBL3700221
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C[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-n2nc(C(N)=O)c(C(F)(F)F)c21
Basic Information
| ChEMBL ID | CHEMBL3700221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOSKDERTZIRYSF-GIPWTMENSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
1.43
ALogP
6
HBA
2
HBD
110.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | Ki | 9.41 | 9.105 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.39 | nM | 9.41 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 1.6 | nM | 8.8 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
Data from ChEMBL 36 via Core Engine