Compound Detail
CHEMBL104193
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O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL104193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQCZSKDYAKSTBO-LJAQVGFWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
4.11
ALogP
6
HBA
5
HBD
132.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
EC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.6 | nM | 8.8 | Agonism against Beta-3 adrenergic receptor | 9873681 |
| Beta-1 adrenergic receptor | IC50 | = | 160.0 | nM | 6.8 | Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human... | 9873681 |
| Beta-2 adrenergic receptor | IC50 | = | 200.0 | nM | 6.7 | Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human... | 9873681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873681 | 10.1016/s0960-894x(98)00571-x | Beta-3 adrenergic receptor | 2 |
| 9873681 | 10.1016/s0960-894x(98)00571-x | Beta-1 adrenergic receptor | 1 |
| 9873681 | 10.1016/s0960-894x(98)00571-x | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine