Compound Detail
CHEMBL498734
TETRAHYDROALSTONINE Enter ChEMBL ID:
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COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL498734 |
| Name | TETRAHYDROALSTONINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRTOGORTSDXSFK-DLLGKBFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.18
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | Ki | = | 1100.0 | nM | 5.96 | Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = ... | 8487254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8487254 | 10.1021/jm00061a004 | Cytochrome P450 2D6 | 1 |
| 1710653 | 10.1021/np50073a012 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 31789520 | 10.1021/acs.jnatprod.9b00532 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine