Compound Detail
CHEMBL221998
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COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
Basic Information
| ChEMBL ID | CHEMBL221998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALKZGOAMUXQFJR-CQSZACIVSA-N |
3
Targets
5
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
5.87
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
IC50 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| B1 bradykinin receptor CHEMBL4087 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| B1 bradykinin receptor CHEMBL4087 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 7.45 | 7.45 | 35.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 43.0 | % | Rattus norvegicus |
| F | 23.0 | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 6.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor e... | 15588075 |
| B1 bradykinin receptor | IC50 | = | 0.85 | nM | 9.07 | Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as... | 15588075 |
| B1 bradykinin receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity to rabbit bradykinin B1 receptor | 15588075 |
| B1 bradykinin receptor | IC50 | = | 7.2 | nM | 8.14 | Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay | 15588075 |
| B1 bradykinin receptor | Ki | = | 35.7 | nM | 7.45 | Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed... | 15588075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588075 | 10.1021/jm049394l | B1 bradykinin receptor | 6 |
| 15588075 | 10.1021/jm049394l | Rattus norvegicus | 3 |
| 15588075 | 10.1021/jm049394l | Canis familiaris | 3 |
| 15588075 | 10.1021/jm049394l | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine