Compound Detail
CHEMBL221691
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
O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL221691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQXRODXTSWTMOG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
5.55
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.42
IC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | IC50 | 6.45 | 6.45 | 359.0 | 1 |
| B1 bradykinin receptor CHEMBL4308 | Ki | 6.42 | 6.42 | 382.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | IC50 | = | 359.0 | nM | 6.45 | Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells ass... | 17243660 |
| B1 bradykinin receptor | Ki | = | 382.0 | nM | 6.42 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cel... | 17243660 |
| B2 bradykinin receptor | Ki | = | 56000.0 | nM | 4.25 | Displacement of [3H]bradykinin from human bradykinin B2 receptor expressed in CH... | 17243660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17243660 | 10.1021/jm061224g | B1 bradykinin receptor | 2 |
| 17243660 | 10.1021/jm061224g | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine