Compound Detail
CHEMBL11629
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Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1.O=P(O)(O)O
Basic Information
| ChEMBL ID | CHEMBL11629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNXHYRUEKAHDEB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178024 |
| Active Moiety | CHEMBL1178024 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
1.96
ALogP
8
HBA
3
HBD
114.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL2289 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | IC50 | = | 2800.0 | nM | 5.55 | In vitro Beta-1 adrenergic receptor affinity in partially purified membrane frac... | 2319556 |
| Beta-2 adrenergic receptor | IC50 | = | 57000.0 | nM | 4.24 | In vitro Beta-2 adrenergic receptor affinity in partially purified membrane frac... | 2319556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2319556 | 10.1021/jm00166a002 | Canis familiaris | 1 |
| 2319556 | 10.1021/jm00166a002 | Beta-1 adrenergic receptor | 1 |
| 2319556 | 10.1021/jm00166a002 | Beta-2 adrenergic receptor | 1 |
| 2319556 | 10.1021/jm00166a002 | Mustela putorius furo | 1 |
Data from ChEMBL 36 via Core Engine