Compound Detail
CHEMBL4462380
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CC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4462380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRNGYBIHFROIBV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
6.06
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 224.0 | nM | 6.65 | Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluor... | 27331270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27331270 | 10.1021/acs.jmedchem.6b00044 | P2Y purinoceptor 14 | 2 |
Data from ChEMBL 36 via Core Engine