Compound Detail
CHEMBL311290
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)c1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL311290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWKSOUFQGFGEKE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
2.64
ALogP
9
HBA
0
HBD
119.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.99 | 5.99 | 1033.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.71 | 5.71 | 1958.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.46 | 5.46 | 3429.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1033.0 | nM | 5.99 | Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralo... | 9873563 |
| Alpha-1B adrenergic receptor | Ki | = | 1958.0 | nM | 5.71 | Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralo... | 9873563 |
| Alpha-1D adrenergic receptor | Ki | = | 3429.0 | nM | 5.46 | Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralo... | 9873563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873563 | 10.1016/s0960-894x(98)00446-6 | Alpha-1D adrenergic receptor | 1 |
| 9873563 | 10.1016/s0960-894x(98)00446-6 | Alpha-1B adrenergic receptor | 1 |
| 9873563 | 10.1016/s0960-894x(98)00446-6 | Alpha-1A adrenergic receptor | 1 |
| 9873563 | 10.1016/s0960-894x(98)00446-6 | Alpha adrenergic receptor (1a and 1d) | 1 |
| 9873563 | 10.1016/s0960-894x(98)00446-6 | Adrenergic receptors; alpha-1 A & B | 1 |
Data from ChEMBL 36 via Core Engine