Compound Detail
CHEMBL308868
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CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL308868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHZKKUFSEKSPHA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
6.70
ALogP
6
HBA
6
HBD
139.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.44
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 360.0 | nM | 6.44 | Inhibitory activity against human beta-3 adrenergic receptor (AR) | 11055339 |
| Beta-1 adrenergic receptor | IC50 | = | 530.0 | nM | 6.28 | Compound was evaluated for its inhibitory activity against CHO cells expressing ... | 11055339 |
| Beta-2 adrenergic receptor | IC50 | = | 710.0 | nM | 6.15 | Inhibitory activity against CHO cells expressing human Beta-2 adrenergic recepto... | 11055339 |
| Beta-2 adrenergic receptor | EC50 | = | 2700.0 | nM | 5.57 | Compound was evaluated for its inhibitory activity against human beta-2 adrenerg... | 11055339 |
| Beta-1 adrenergic receptor | EC50 | = | 10000.0 | nM | 5.0 | Compound was evaluated for its inhibitory activity against human beta-1 adrenerg... | 11055339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055339 | 10.1016/s0960-894x(00)00459-5 | Beta-1 adrenergic receptor | 3 |
| 11055339 | 10.1016/s0960-894x(00)00459-5 | Beta-2 adrenergic receptor | 3 |
| 11055339 | 10.1016/s0960-894x(00)00459-5 | Beta-3 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine