Compound Detail
CHEMBL443435
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NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL443435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIQSQNBXZYYDNO-RHWBLDFMSA-N |
| Parent Compound | CHEMBL1185969 |
| Active Moiety | CHEMBL1185969 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.83
ALogP
7
HBA
5
HBD
151.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL5471 | EC50 | 10.4 | 10.4 | 0.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.8 | 9.8 | 0.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 0.03981 | nM | 10.4 | Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as... | 19317397 |
| Beta-2 adrenergic receptor | EC50 | = | 0.1585 | nM | 9.8 | Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cell... | 19317397 |
| Beta-1 adrenergic receptor | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 19317397 |
| Beta-3 adrenergic receptor | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 19317397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317397 | 10.1021/jm801016j | Beta-1 adrenergic receptor | 5 |
| 19317397 | 10.1021/jm801016j | Beta-2 adrenergic receptor | 2 |
| 19317397 | 10.1021/jm801016j | Unchecked | 2 |
| 19317397 | 10.1021/jm801016j | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine