Compound Detail
CHEMBL418926
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CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL418926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPBOROXXRHATRV-IRLDBZIGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
3.93
ALogP
6
HBA
0
HBD
84.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 100.0 | nM | 7.0 | Binding affinity against human Alpha-1a adrenergic receptor was evaluated by clo... | 9873568 |
| Alpha-1D adrenergic receptor | Ki | = | 320.0 | nM | 6.5 | Binding affinity against human Alpha-1d adrenergic receptor was evaluated by clo... | 9873568 |
| Alpha-1B adrenergic receptor | Ki | = | 1400.0 | nM | 5.85 | Binding affinity against human Alpha-1b adrenergic receptor was evaluated by clo... | 9873568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873568 | 10.1016/s0960-894x(98)00451-x | Alpha-1A adrenergic receptor | 1 |
| 9873568 | 10.1016/s0960-894x(98)00451-x | Alpha-1B adrenergic receptor | 1 |
| 9873568 | 10.1016/s0960-894x(98)00451-x | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine