Compound Detail
CHEMBL537683
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Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL537683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEDSELZLNJQSIS-YHLMHSEJSA-N |
| Parent Compound | CHEMBL1188925 |
| Active Moiety | CHEMBL1188925 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
5.35
ALogP
7
HBA
1
HBD
117.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.25 | nM | 9.6 | Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea... | 9804698 |
| B2 bradykinin receptor | IC50 | = | 0.41 | nM | 9.39 | 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 |
| 9804698 | 10.1021/jm980330i | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine