Compound Detail
CHEMBL337555
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CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL337555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBCISQDBUPJLTO-MDWZMJQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
5.55
ALogP
6
HBA
3
HBD
122.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 280.0 | nM | 6.55 | Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea... | 9804698 |
| B2 bradykinin receptor | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin rec... | 9804698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804698 | 10.1021/jm980330i | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine