Compound Detail
CHEMBL52498
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CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL52498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INDVJKRYIVVHGE-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.49
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.48
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.79
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 28.0 | nM | 7.55 | Inhibition of human bradykinin B1 receptor | 12723943 |
| B1 bradykinin receptor | IC50 | = | 164.0 | nM | 6.79 | Compound was tested for inhibition against human bradykinin B1 receptor using FL... | 12723943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723943 | 10.1021/jm034020y | B1 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine