Compound Detail
CHEMBL521735
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C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
Basic Information
| ChEMBL ID | CHEMBL521735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAQVGTMJPPLNDT-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.9
MW (Da)
3.35
ALogP
7
HBA
2
HBD
105.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Rattus norvegicus CHEMBL376 | Ki | 6.67 | 6.67 | 214.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | 26.0 | % | Rattus norvegicus |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
| T1/2 | 5.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.48 | nM | 9.32 | Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expr... | 18722115 |
| Rattus norvegicus | Ki | = | 214.0 | nM | 6.67 | Ex vivo displacement of [35S]N-{2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl}... | 18722115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722115 | 10.1016/j.bmcl.2008.07.126 | Rattus norvegicus | 4 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | ADMET | 3 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | Canis familiaris | 3 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine