Compound Detail
CHEMBL4087178
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CC(C)Oc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12
Basic Information
| ChEMBL ID | CHEMBL4087178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBBAKPMOYYUUIZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.9
MW (Da)
4.88
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | IC50 | 7.37 | 7.37 | 42.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 20 | IC50 | = | 42.7 | nM | 7.37 | Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... | 28586211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28586211 | 10.1021/acs.jmedchem.7b00572 | Serine/threonine-protein kinase B-raf | 2 |
| 28586211 | 10.1021/acs.jmedchem.7b00572 | Mitogen-activated protein kinase kinase kinase 20 | 1 |
Data from ChEMBL 36 via Core Engine