Compound Detail
CHEMBL1253497
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@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1253497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLIFIGMDNURHMV-UMSFTDKQSA-N |
2
Targets
8
Activities
2
Assay Types
4
PK Parameters
5
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
IC50 4 meas. best 8.72
Ki 4 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 | 2 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 9.04 | 9.04 | 0.9 | 2 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
| B1 bradykinin receptor CHEMBL4613 | IC50 | 8.55 | 8.55 | 2.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.4 | % | Rattus norvegicus |
| F | 3.4 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 2.7 | hr | 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 | 12723943 |
| B1 bradykinin receptor | Ki | = | 0.59 | nM | 9.23 | Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed i... | 20369879 |
| B1 bradykinin receptor | Ki | = | 0.92 | nM | 9.04 | Compound was tested for inhibition against rat Bradykinin receptor B1 | 12723943 |
| B1 bradykinin receptor | Ki | = | 0.92 | nM | 9.04 | Binding affinity to rat bradykinin B1 receptor | 20369879 |
| B1 bradykinin receptor | IC50 | = | 1.9 | nM | 8.72 | Compound was tested for inhibition against human bradykinin B1 receptor using FL... | 12723943 |
| B1 bradykinin receptor | IC50 | = | 1.9 | nM | 8.72 | Antagonist activity at human bradykinin B1 receptor in human MR5 cells assessed ... | 20369879 |
| B1 bradykinin receptor | IC50 | = | 2.8 | nM | 8.55 | Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIP... | 12723943 |
| B1 bradykinin receptor | IC50 | = | 2.8 | nM | 8.55 | Inhibition of rat bradykinin B1 receptor | 20369879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723943 | 10.1021/jm034020y | B1 bradykinin receptor | 4 |
| 20369879 | 10.1021/jm1000776 | B1 bradykinin receptor | 4 |
| 20369879 | 10.1021/jm1000776 | Rattus norvegicus | 3 |
| 12723943 | 10.1021/jm034020y | ADMET | 1 |
| 12723943 | 10.1021/jm034020y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine