Compound Detail
CHEMBL439737
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL439737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZERMVBWFJENLS-MHWRWJLKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
5.58
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.51 | nM | 9.29 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 1.1 | nM | 8.96 | In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 1.1 | nM | 8.96 | Displacement of [3H]BK from cloned human B2 bradykinin receptor expressed in CHO... | 26390077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
| 26390077 | 10.1021/acs.jmedchem.5b00982 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine