Compound Detail
CHEMBL329758
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COCCn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
Basic Information
| ChEMBL ID | CHEMBL329758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFBBRBMZBZYBQC-UKTHLTGXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
655.5
MW (Da)
4.72
ALogP
9
HBA
2
HBD
136.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 3.5 | nM | 8.46 | Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... | 15139763 |
| B2 bradykinin receptor | IC50 | = | 4.6 | nM | 8.34 | Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the br... | 15139763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139763 | 10.1021/jm030468n | B2 bradykinin receptor | 2 |
| 15139763 | 10.1021/jm030468n | WI-38 | 2 |
Data from ChEMBL 36 via Core Engine