Compound Detail
CHEMBL36568
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)CNC2CCN(c3ccc(C(=O)NCC(=O)O)cc3)CC2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL36568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSFBOYIJGPJWMG-NRFANRHFSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
0.87
ALogP
8
HBA
6
HBD
168.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.4
Ki 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 40.0 | nM | 7.4 | Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta... | 11311069 |
| Beta-1 adrenergic receptor | EC50 | = | 50.0 | nM | 7.3 | Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta... | 11311069 |
| Beta-3 adrenergic receptor | EC50 | = | 60.0 | nM | 7.22 | In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the h... | 11311069 |
| Beta-2 adrenergic receptor | Ki | = | 11600.0 | nM | 4.94 | Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors | 11311069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311069 | 10.1021/jm000544b | Beta-3 adrenergic receptor | 2 |
| 11311069 | 10.1021/jm000544b | Beta-2 adrenergic receptor | 2 |
| 11311069 | 10.1021/jm000544b | Beta-1 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine