Compound Detail
CHEMBL181300
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C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
Basic Information
| ChEMBL ID | CHEMBL181300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVLDBBYLIGGRRQ-IERDGZPVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
2.81
ALogP
6
HBA
4
HBD
103.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.02 | 7.685 | 9.6 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.02 | 7.685 | 9.6 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 9.6 | nM | 8.02 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expr... | 15686912 |
| Beta-1 adrenergic receptor | EC50 | = | 9.6 | nM | 8.02 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
| Beta-3 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expr... | 15686912 |
| Beta-3 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-1 adrenergic receptor | EC50 | = | 45.0 | nM | 7.35 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expr... | 15686912 |
| Beta-2 adrenergic receptor | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at Homo sapiens (human) beta2 adrenoreceptor | 21170122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-3 adrenergic receptor | 2 |
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-1 adrenergic receptor | 2 |
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-2 adrenergic receptor | 2 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-3 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-1 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine