Compound Detail
CHEMBL513873
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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C5CCCCC5)CC4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL513873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWBAVJDEEVXEOU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
3.31
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.32
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL4651286 | EC50 | 7.32 | 6.98 | 47.9 | 2 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Corpus cavernosum CHEMBL4651287 | EC50 | 6.57 | 6.57 | 269.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 47.86 | nM | 7.32 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis | 18393409 |
| Aorta | EC50 | = | 229.09 | nM | 6.64 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Corpus cavernosum | EC50 | = | 269.15 | nM | 6.57 | 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 |
| 18393409 | 10.1021/jm701400r | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine