Compound Detail
CHEMBL500782
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
CC(=O)O.O=S(=O)(NC1CCCCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL500782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKRQPAVUGJZATC-YNMZEGNTSA-N |
| Parent Compound | CHEMBL1187371 |
| Active Moiety | CHEMBL1187371 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
4.72
ALogP
7
HBA
5
HBD
128.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.1995 | nM | 9.7 | Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cell... | 19317397 |
| Beta-3 adrenergic receptor | EC50 | = | 50.12 | nM | 7.3 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 19317397 |
| Beta-1 adrenergic receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 19317397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317397 | 10.1021/jm801016j | Beta-2 adrenergic receptor | 2 |
| 19317397 | 10.1021/jm801016j | Unchecked | 2 |
| 19317397 | 10.1021/jm801016j | Beta-1 adrenergic receptor | 1 |
| 19317397 | 10.1021/jm801016j | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine