Compound Detail
CHEMBL3949649
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CC(C)Oc1ccc(Nc2cc(=O)n(CC3COC(C)(C)OC3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3949649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLSHZIRJDCEFBR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
5.30
ALogP
8
HBA
1
HBD
83.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 5.0 | nM | 8.3 | Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... | - |
Data from ChEMBL 36 via Core Engine