Compound Detail
CHEMBL183283
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O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL183283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXYADUVJCRLTHX-GOTSBHOMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
2.96
ALogP
6
HBA
6
HBD
140.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 1.3 | nM | 8.89 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines... | 15603933 |
| Beta-3 adrenergic receptor | EC50 | = | 1.5 | nM | 8.82 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines... | 15603933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-3 adrenergic receptor | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-1 adrenergic receptor | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
Data from ChEMBL 36 via Core Engine