Compound Detail
CHEMBL3964128
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COC(=O)[C@H](C)NC(=O)c1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3964128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFMVUAIKWNDPKG-HNNXBMFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
3.91
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... | - |
Data from ChEMBL 36 via Core Engine