Compound Detail
CHEMBL3977217
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O=C(Nc1cnc(Nc2ccc(Oc3cc[nH]c(=O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3977217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTYYHNYCGMTYNA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
4.53
ALogP
8
HBA
3
HBD
127.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 2.0 | nM | 8.7 | Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... | - |
Data from ChEMBL 36 via Core Engine