Compound Detail
CHEMBL1744083
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CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1744083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIYQBPUJBIMONN-DHUJRADRSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.47
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Ki 2 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 8.71 | 8.71 | 2.0 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| B1 bradykinin receptor CHEMBL4613 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.9 | % | Rattus norvegicus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 1.37 | nM | 8.86 | Inhibition of human bradykinin B1 receptor | 12723943 |
| B1 bradykinin receptor | Ki | = | 1.97 | nM | 8.71 | Compound was tested for inhibition against rat Bradykinin receptor B1 | 12723943 |
| B1 bradykinin receptor | IC50 | = | 4.83 | nM | 8.32 | Compound was tested for inhibition against human bradykinin B1 receptor using FL... | 12723943 |
| B1 bradykinin receptor | IC50 | = | 7.25 | nM | 8.14 | Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIP... | 12723943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723943 | 10.1021/jm034020y | B1 bradykinin receptor | 4 |
| 12723943 | 10.1021/jm034020y | ADMET | 1 |
| 12723943 | 10.1021/jm034020y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine