Compound Detail
CHEMBL1834752
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
Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)cccc12
Basic Information
| ChEMBL ID | CHEMBL1834752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRQFCDBUTIVNTI-HHHXNRCGSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
5.02
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.05
Ki 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| B1 bradykinin receptor CHEMBL4087 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| F | 61.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| Fu | 0.24 | - | Oryctolagus cuniculus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | IC50 | = | 0.09 | nM | 10.05 | Antagonist activity at human B1 receptor expressed in CHO cells by aequorin-base... | 21902230 |
| B1 bradykinin receptor | IC50 | = | 0.6 | nM | 9.22 | Inhibition of rabbit B1 receptor by cellular calcium flux assay | 21902230 |
| B1 bradykinin receptor | Ki | = | 0.6 | nM | 9.22 | Antagonist activity at human B1 receptor | 21902230 |
| Oryctolagus cuniculus | IC50 | = | 2.5 | nM | 8.6 | Antihypertensive activity in sc dosed rabbit assessed as reduction in DAK-induce... | 21902230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21902230 | 10.1021/jm200808v | Rattus norvegicus | 4 |
| 21902230 | 10.1021/jm200808v | Canis familiaris | 4 |
| 21902230 | 10.1021/jm200808v | B1 bradykinin receptor | 3 |
| 21902230 | 10.1021/jm200808v | Oryctolagus cuniculus | 3 |
| 21902230 | 10.1021/jm200808v | Plasma | 1 |
| 21902230 | 10.1021/jm200808v | Unchecked | 1 |
| 21902230 | 10.1021/jm200808v | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21902230 | 10.1021/jm200808v | Potassium voltage-gated channel subfamily A member 5 | 1 |
| 21902230 | 10.1021/jm200808v | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine