Compound Detail
CHEMBL35282
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CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL35282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REDWDSXTDOSSPR-ZEQRLZLVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
1.89
ALogP
8
HBA
6
HBD
168.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.58
Ki 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 26.0 | nM | 7.58 | In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the h... | 11311069 |
| Beta-2 adrenergic receptor | Ki | = | 3600.0 | nM | 5.44 | Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors | 11311069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311069 | 10.1021/jm000544b | Beta-3 adrenergic receptor | 2 |
| 11311069 | 10.1021/jm000544b | Beta-2 adrenergic receptor | 2 |
| 11311069 | 10.1021/jm000544b | Beta-1 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine