Compound Detail
CHEMBL3774617
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
Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL3774617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUKKAZMVBFPUDU-WBJPGKSWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
745.7
MW (Da)
8.16
ALogP
8
HBA
1
HBD
119.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.44 | 9.44 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.36 | nM | 9.44 | Displacement of [3H]BK from cloned human B2 bradykinin receptor expressed in CHO... | 26390077 |
| B2 bradykinin receptor | IC50 | = | 0.36 | nM | 9.44 | Agonist activity at bradykinin B2 receptor (unknown origin) | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26390077 | 10.1021/acs.jmedchem.5b00982 | B2 bradykinin receptor | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine