Compound Detail
CHEMBL145838
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COc1cc2nc(N3CCN(S(=O)(=O)c4no[n+]([O-])c4-c4ccccc4)CC3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL145838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJPBTWDAEXGRQT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
1.03
ALogP
11
HBA
1
HBD
163.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Kd 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 8.96 | 8.96 | 1.1 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.28 | 6.745 | 52.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Kd | = | 1.096 | nM | 8.96 | Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic ... | 8523408 |
| Rattus norvegicus | IC50 | = | 52.0 | nM | 7.28 | Inhibition of vasodilating activity was assessed on the epididymal portion of ra... | 8523408 |
| Rattus norvegicus | IC50 | = | 610.0 | nM | 6.21 | Inhibition of vasodilating activity was assessed on the epididymal portion of ra... | 8523408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8523408 | 10.1021/jm00025a012 | Rattus norvegicus | 2 |
| 8523408 | 10.1021/jm00025a012 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine