Compound Detail
CHEMBL468571
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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL468571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDENNBZPJHPBJH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
3.19
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL4651286 | EC50 | 7.18 | 6.96 | 66.1 | 2 |
| Corpus cavernosum CHEMBL4651287 | EC50 | 6.83 | 6.83 | 147.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 66.07 | nM | 7.18 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Corpus cavernosum | EC50 | = | 147.91 | nM | 6.83 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Aorta | EC50 | = | 181.97 | nM | 6.74 | 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