Compound Detail
CHEMBL291516
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O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL291516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZPXOMNTFQTKSD-HKBQPEDESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
6.02
ALogP
7
HBA
4
HBD
120.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
EC50 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.31 | 8.31 | 4.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 4.9 | nM | 8.31 | Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor | 10987429 |
| Beta-1 adrenergic receptor | IC50 | = | 30000.0 | nM | 4.52 | Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 a... | 10987429 |
| Beta-2 adrenergic receptor | IC50 | = | 50000.0 | nM | 4.3 | Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells... | 10987429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987429 | 10.1016/s0960-894x(00)00390-5 | Beta-3 adrenergic receptor | 2 |
| 10987429 | 10.1016/s0960-894x(00)00390-5 | Beta-1 adrenergic receptor | 1 |
| 10987429 | 10.1016/s0960-894x(00)00390-5 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine