Compound Detail
CHEMBL510226
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CCCCCCCCCC(=O)OCCN1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL510226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HECLUNLQANYASI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
658.9
MW (Da)
4.67
ALogP
10
HBA
1
HBD
139.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL4651286 | EC50 | 7.46 | 7.07 | 34.7 | 2 |
| Corpus cavernosum CHEMBL4651287 | EC50 | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 34.67 | nM | 7.46 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Corpus cavernosum | EC50 | = | 138.04 | nM | 6.86 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Aorta | EC50 | = | 208.93 | nM | 6.68 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18393409 | 10.1021/jm701400r | Aorta | 4 |
| 18393409 | 10.1021/jm701400r | Corpus cavernosum | 2 |
Data from ChEMBL 36 via Core Engine