Compound Detail
CHEMBL309949
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O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc4c(cc32)CCCC4)CC1
Basic Information
| ChEMBL ID | CHEMBL309949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMSKDIBKZJETID-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.74
ALogP
7
HBA
0
HBD
92.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.17 | 6.17 | 676.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.05 | 6.05 | 894.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 90.0 | nM | 7.05 | Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralo... | 9873563 |
| Alpha-1B adrenergic receptor | Ki | = | 676.0 | nM | 6.17 | Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralo... | 9873563 |
| Alpha-1D adrenergic receptor | Ki | = | 894.0 | nM | 6.05 | 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