Compound Detail
CHEMBL187209
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C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Basic Information
| ChEMBL ID | CHEMBL187209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCQVZQCNVVPWFA-IBVKSMDESA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
5.05
ALogP
8
HBA
4
HBD
137.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.06 | 9.06 | 0.9 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.51 | 7.825 | 3.1 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.51 | 7.825 | 3.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.87 | nM | 9.06 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-3 adrenergic receptor | EC50 | = | 0.87 | nM | 9.06 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-2 adrenergic receptor | EC50 | = | 3.1 | nM | 8.51 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-1 adrenergic receptor | EC50 | = | 3.1 | nM | 8.51 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
| Beta-1 adrenergic receptor | EC50 | = | 72.0 | nM | 7.14 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-2 adrenergic receptor | EC50 | = | 72.0 | nM | 7.14 | Agonist activity at Homo sapiens (human) beta2 adrenoreceptor | 21170122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546707 | 10.1016/j.bmcl.2004.10.035 | Beta-3 adrenergic receptor | 2 |
| 15546707 | 10.1016/j.bmcl.2004.10.035 | Beta-1 adrenergic receptor | 2 |
| 15546707 | 10.1016/j.bmcl.2004.10.035 | 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