Compound Detail
CHEMBL329701
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL329701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWSCYKKHTVJAMK-RVDMUPIBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
699.6
MW (Da)
5.95
ALogP
8
HBA
2
HBD
135.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... | 15139763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139763 | 10.1021/jm030468n | B2 bradykinin receptor | 4 |
Data from ChEMBL 36 via Core Engine