Compound Detail
CHEMBL3898478
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Cn1nc(C(C)(C)C)cc1-c1nnc(Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)s1
Basic Information
| ChEMBL ID | CHEMBL3898478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWDJRTRXEHICBB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
620.3
MW (Da)
7.87
ALogP
9
HBA
2
HBD
82.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 33.0 | nM | 7.48 | Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used t... | - |
Data from ChEMBL 36 via Core Engine