Compound Detail
CHEMBL3084927
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O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL3084927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBOJXELDXYNVMR-YNVWKDRESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
6.31
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.06 | 6.905 | 86.4 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.62 | 6.62 | 238.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.24 | 6.24 | 577.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.83 | 5.83 | 1490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 86.4 | nM | 7.06 | Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... | 9435902 |
| Sodium-dependent dopamine transporter | Ki | = | 180.0 | nM | 6.75 | In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... | 9435902 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 238.0 | nM | 6.62 | Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat | 9435902 |
| Sodium-dependent noradrenaline transporter | Ki | = | 577.0 | nM | 6.24 | Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H... | 9435902 |
| Sodium-dependent serotonin transporter | Ki | = | 1490.0 | nM | 5.83 | Compound is evaluated for binding to Serotonin transporter using [3H]citalopram ... | 9435902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435902 | 10.1021/jm970525a | Sodium-dependent dopamine transporter | 2 |
| 9435902 | 10.1021/jm970525a | Sodium-dependent noradrenaline transporter | 1 |
| 9435902 | 10.1021/jm970525a | Sodium-dependent serotonin transporter | 1 |
| 9435902 | 10.1021/jm970525a | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine