Compound Detail
CHEMBL45314
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Basic Information
| ChEMBL ID | CHEMBL45314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJJQJYBKDNNXRJ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
258.4
MW (Da)
3.07
ALogP
3
HBA
1
HBD
45.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.67
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 7.67 | 7.622 | 21.4 | 5 |
| Cavia porcellus CHEMBL369 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 21.38 | nM | 7.67 | Molar concentration required to relax rat aorta precontracted with 30 mM KCL by ... | - |
| Rattus norvegicus | EC50 | = | 24.55 | nM | 7.61 | Negative logarithm of the molar concentration of compound required to relax rat ... | - |
| Rattus norvegicus | EC50 | = | 24.55 | nM | 7.61 | Negative logarithm of the molar concentration required to relax rat aorta precon... | - |
| Rattus norvegicus | EC50 | = | 24.55 | nM | 7.61 | Molar concentration required to relax rat aorta precontracted with 30 mM KCL by ... | - |
| Rattus norvegicus | EC50 | = | 24.55 | nM | 7.61 | Negative logarithm of the molar concentration required to relax rat aorta precon... | - |
| Cavia porcellus | IC50 | = | 140.0 | nM | 6.85 | Inhibition of spontaneous tone in guinea pig tracheal spirals | 1875351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875351 | 10.1021/jm00112a037 | Cavia porcellus | 8 |
| - | 10.1016/S0960-894X(01)81242-7 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(00)80037-2 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(01)80837-4 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(01)80729-0 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine