Compound Detail
CHEMBL356829
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
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL356829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAPWWRYYLPOWNO-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
3.03
ALogP
8
HBA
3
HBD
156.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.08 | 8.85 | 0.8 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.56 | 5.495 | 2740.0 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.34 | 5.34 | 4520.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.84 | nM | 9.08 | Binding affinity was determined for the alpha-1A adrenergic receptor | 9857099 |
| Alpha-1A adrenergic receptor | Ki | = | 2.4 | nM | 8.62 | In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... | 10579840 |
| Alpha-1B adrenergic receptor | Ki | = | 2740.0 | nM | 5.56 | Binding affinity was determined for the alpha-1B adrenergic receptor | 9857099 |
| Alpha-1B adrenergic receptor | Ki | = | 3700.0 | nM | 5.43 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579840 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 4520.0 | nM | 5.34 | Binding affinity was determined for the alpha-1D adrenergic receptor | 9857099 |
| Alpha-1D adrenergic receptor | Ki | = | 8800.0 | nM | 5.06 | In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... | 10579840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579840 | 10.1021/jm990200p | Alpha-1A adrenergic receptor | 1 |
| 10579840 | 10.1021/jm990200p | Alpha-1B adrenergic receptor | 1 |
| 10579840 | 10.1021/jm990200p | Alpha-1D adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Alpha-1A adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Alpha-1B adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine