Compound Detail
CHEMBL187317
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CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL187317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFALEVXDVYDQBL-DVECYGJZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.8
MW (Da)
4.79
ALogP
8
HBA
4
HBD
137.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.23 | 9.23 | 0.6 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.14 | 7.86 | 7.3 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.14 | 7.86 | 7.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.59 | nM | 9.23 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-3 adrenergic receptor | EC50 | = | 0.59 | nM | 9.23 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-2 adrenergic receptor | EC50 | = | 7.3 | nM | 8.14 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-1 adrenergic receptor | EC50 | = | 7.3 | nM | 8.14 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
| Beta-1 adrenergic receptor | EC50 | = | 26.0 | nM | 7.58 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546707 |
| Beta-2 adrenergic receptor | EC50 | = | 26.0 | nM | 7.58 | 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