Compound Detail
CHEMBL3696558
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Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OC[C@@H](N(C)C)c2sc(C(N)=O)nc2-3)no1
Basic Information
| ChEMBL ID | CHEMBL3696558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAIUBXFCSYQALO-IVZQSRNASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.60
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | Ki | 9.48 | 9.22 | 0.3 | 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 | = | 0.33 | nM | 9.48 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 1.1 | nM | 8.96 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
Data from ChEMBL 36 via Core Engine