Compound Detail
CHEMBL3699445
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COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3699445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZBWCAHLSGAKDG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
3.11
ALogP
8
HBA
3
HBD
133.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 208.0 | nM | 6.68 | Kinase Assay: The effect of test compounds on the activity of the protein kinase... | - |
Data from ChEMBL 36 via Core Engine