Compound Detail
CHEMBL1095778
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Basic Information
| ChEMBL ID | CHEMBL1095778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSWUQIWMTVFTTB-DEOSSOPVSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
3.93
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
IC50 1 meas. best 7.7
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human beta2 adrenergic receptor assessed as increase in cAMP... | 20402514 |
| Beta-2 adrenergic receptor | IC50 | = | 20.0 | nM | 7.7 | Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip asses... | 20402514 |
| Beta-2 adrenergic receptor | Ki | = | 119.0 | nM | 6.92 | Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic rece... | 20402514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20402514 | 10.1021/jm100068m | Beta-2 adrenergic receptor | 6 |
| 20402514 | 10.1021/jm100068m | Albumin | 1 |
| 20402514 | 10.1021/jm100068m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine