Compound Detail
CHEMBL2012522
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CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.O=C(O)CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2012522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VETOWAAOXIOBAQ-FTBISJDPSA-N |
| Parent Compound | CHEMBL2012520 |
| Active Moiety | CHEMBL2012520 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.96
ALogP
6
HBA
4
HBD
122.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.92 | 10.92 | 0.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 10.64 | 10.64 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.012 | nM | 10.92 | Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor exp... | 24900353 |
| Beta-1 adrenergic receptor | Ki | = | 0.023 | nM | 10.64 | Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor exp... | 24900353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900353 | 10.1021/ml200071k | Beta-1 adrenergic receptor | 1 |
| 24900353 | 10.1021/ml200071k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine