Compound Detail
CHEMBL3128185
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O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(-c3ccc(F)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL3128185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHGPIPADZZLPDD-XVOBZGQLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.41
ALogP
6
HBA
3
HBD
87.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.61
EC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.06 | 8.06 | 8.8 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.61 | 5.61 | 2471.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.88 | 4.88 | 13340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 8.78 | nM | 8.06 | Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... | 24437735 |
| Beta-2 adrenergic receptor | IC50 | = | 2471.0 | nM | 5.61 | Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic re... | 24437735 |
| Beta-1 adrenergic receptor | IC50 | = | 13340.0 | nM | 4.88 | Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic re... | 24437735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24437735 | 10.1021/jm4017224 | Beta-3 adrenergic receptor | 2 |
| 24437735 | 10.1021/jm4017224 | Beta-1 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine