Compound Detail
CHEMBL2171725
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CCCCNC(=O)NS(=O)(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL2171725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHNPPLSPFFEZKL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
0.64
ALogP
10
HBA
2
HBD
189.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.62
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.62 | 6.415 | 2.4 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 5.025 | 8900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 2.4 | nM | 8.62 | Vasodilatory activity in Wistar rat thoracic aorta assessed as relaxation of L-p... | 22565215 |
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | Antiaggregatory activity in human platelet-rich plasma assessed as inhibition of... | 22565215 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Antiaggregatory activity in human platelet-rich plasma assessed as inhibition of... | 22565215 |
| Aorta | EC50 | = | 61000.0 | nM | 4.21 | Vasodilatory activity in Wistar rat thoracic aorta assessed as relaxation of L-p... | 22565215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22565215 | 10.1016/j.bmcl.2012.03.103 | Unchecked | 5 |
| 22565215 | 10.1016/j.bmcl.2012.03.103 | Aorta | 4 |
| 22565215 | 10.1016/j.bmcl.2012.03.103 | NON-PROTEIN TARGET | 3 |
| 22565215 | 10.1016/j.bmcl.2012.03.103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine