Compound Detail
CHEMBL494817
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4ccccc4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL494817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDDBSNBQLYVDKA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.07
ALogP
8
HBA
3
HBD
131.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.21
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL4651286 | EC50 | 7.21 | 7.11 | 61.7 | 2 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Corpus cavernosum CHEMBL4651287 | EC50 | 6.26 | 6.26 | 549.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 61.66 | nM | 7.21 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| Aorta | EC50 | = | 97.72 | nM | 7.01 | Inhibition of phenylephrine-induced contraction of smooth muscles in New Zealand... | 18393409 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis | 18393409 |
| Corpus cavernosum | EC50 | = | 549.54 | nM | 6.26 | 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