Compound Detail
CHEMBL299832
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL299832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLIFIGMDNURHMV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
5.73
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.23 | 9.23 | 0.6 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 9.04 | 9.04 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.59 | nM | 9.23 | Inhibition of human bradykinin B1 receptor | 18752949 |
| B1 bradykinin receptor | Ki | = | 0.92 | nM | 9.04 | Antagonist activity at rat bradykinin B1 receptor | 18752949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18752949 | 10.1016/j.bmcl.2008.08.014 | B1 bradykinin receptor | 2 |
| 18752949 | 10.1016/j.bmcl.2008.08.014 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine