Compound Detail
CHEMBL3612932
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CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3612932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPDWVNNYXONUCC-YWNJHDJRSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
487.0
MW (Da)
1.79
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.96
EC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Adenosine receptor A3 CHEMBL3611963 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.17 | 8.17 | 6.8 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | EC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.84 | 5.84 | 1440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine