Compound Detail
CHEMBL186676
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Basic Information
| ChEMBL ID | CHEMBL186676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWPUALIYKUCWGW-ZBLYBZFDSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.86
ALogP
6
HBA
4
HBD
103.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.12 | 9.12 | 0.8 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.18 | 7.725 | 6.6 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.18 | 7.725 | 6.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.76 | nM | 9.12 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-3 adrenergic receptor | EC50 | = | 0.76 | nM | 9.12 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-2 adrenergic receptor | EC50 | = | 6.6 | nM | 8.18 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-1 adrenergic receptor | EC50 | = | 6.6 | nM | 8.18 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
| Beta-1 adrenergic receptor | EC50 | = | 54.0 | nM | 7.27 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-2 adrenergic receptor | EC50 | = | 54.0 | nM | 7.27 | 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