Compound Detail
CHEMBL221984
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C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1
Basic Information
| ChEMBL ID | CHEMBL221984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDODQIRPEQMWDH-CQSZACIVSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
4.76
ALogP
8
HBA
2
HBD
121.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| B1 bradykinin receptor CHEMBL4087 | Ki | 7.38 | 7.38 | 41.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| F | - | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| t1/2 | - | - | 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 | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor e... | 15588075 |
| B1 bradykinin receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed... | 15588075 |
| B1 bradykinin receptor | Ki | = | 41.5 | nM | 7.38 | Binding affinity to rabbit bradykinin B1 receptor | 15588075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588075 | 10.1021/jm049394l | B1 bradykinin receptor | 5 |
| 15588075 | 10.1021/jm049394l | Rattus norvegicus | 3 |
| 15588075 | 10.1021/jm049394l | Canis familiaris | 3 |
Data from ChEMBL 36 via Core Engine