Compound Detail
CHEMBL322862
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL322862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWLVOJZVWRCRMD-OFNKIYASSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.97
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.68 | 7.68 | 21.0 | 2 |
| Beta-3 adrenergic receptor CHEMBL4030 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Cercopithecidae |
| F | 5.0 | % | Cercopithecidae |
| T1/2 | 7.3 | hr | Cercopithecidae |
| Vd | 10.0 | L.kg-1 | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 21.0 | nM | 7.68 | Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic rece... | 11714606 |
| Beta-3 adrenergic receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 rece... | 17533126 |
| Beta-3 adrenergic receptor | Ki | = | 4000.0 | nM | 5.4 | Tested for binding affinity to murine Beta-3 adrenergic receptor | 11714606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533126 | 10.1016/j.bmcl.2007.05.030 | African green monkey | 6 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | ADMET | 4 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-3 adrenergic receptor | 3 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Unchecked | 3 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-1 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-3 adrenergic receptor | 2 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | NON-PROTEIN TARGET | 1 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Beta-2 adrenergic receptor | 1 |
| 11714606 | 10.1016/s0960-894x(01)00629-1 | Homo sapiens | 1 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine