Compound Detail
CHEMBL538281
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Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)cc4)c3Cl)cccn2c1Br.Cl
Basic Information
| ChEMBL ID | CHEMBL538281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBVQWYXOIDXRST-FNXZNAJJSA-N |
| Parent Compound | CHEMBL1189218 |
| Active Moiety | CHEMBL1189218 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
695.4
MW (Da)
5.45
ALogP
7
HBA
2
HBD
122.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 3.9 | nM | 8.41 | Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady... | 9767642 |
| B2 bradykinin receptor | IC50 | = | 4.8 | nM | 8.32 | Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 ... | 9767642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767642 | 10.1021/jm980214f | B2 bradykinin receptor | 2 |
| 9767642 | 10.1021/jm980214f | Cavia porcellus | 2 |
Data from ChEMBL 36 via Core Engine