Compound Detail
CHEMBL188622
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CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL188622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVOPQHIKUYPQLB-FQEVSTJZSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
3.23
ALogP
8
HBA
4
HBD
137.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.48
EC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.77 | 8.77 | 1.7 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.65 | 6.65 | 223.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.7 | nM | 8.77 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546708 |
| Beta-3 adrenergic receptor | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... | 28355078 |
| Beta-3 adrenergic receptor | Ki | = | 33.0 | nM | 7.48 | Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... | 15546708 |
| Beta-2 adrenergic receptor | Ki | = | 223.0 | nM | 6.65 | Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... | 15546708 |
| Beta-1 adrenergic receptor | Ki | = | 230.0 | nM | 6.64 | Binding inhibition constant was determined by inhibition of [125I]-iodocyanopind... | 15546708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-3 adrenergic receptor | 3 |
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-2 adrenergic receptor | 2 |
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-1 adrenergic receptor | 2 |
| 28355078 | 10.1021/acs.jmedchem.6b01197 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine