Compound Detail
CHEMBL3716894
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Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL3716894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRIFTXSXGVVTJH-YWZLYKJASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.15
ALogP
5
HBA
2
HBD
91.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL4824 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | Ki | 6.71 | 6.71 | 195.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | Ki | = | 2.239 | nM | 8.65 | Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed ... | - |
| P2X2/P2X3 heterotrimeric receptor | Ki | = | 194.98 | nM | 6.71 | Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells asses... | - |
Data from ChEMBL 36 via Core Engine