Compound Detail
CHEMBL98279
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CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL98279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBZMEXZNONCBEI-LWCGHFMUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.29
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.43
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.43 | 7.43 | 36.7 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.58 | 6.58 | 263.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 8.0 | nM | 8.1 | In vitro potency for inhibiting [3H]- dopamine uptake was determined | 12825932 |
| Sodium-dependent dopamine transporter | Ki | = | 36.7 | nM | 7.43 | In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... | 12825932 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 263.0 | nM | 6.58 | Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzep... | 12825932 |
| Norepinephrine transporter | Ki | = | 1340.0 | nM | 5.87 | Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radi... | 12825932 |
| Sodium-dependent serotonin transporter | Ki | = | 1500.0 | nM | 5.82 | Binding affinity towards serotonin transporter using [3H]citalopram as radioliga... | 12825932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825932 | 10.1021/jm0300375 | Sodium-dependent dopamine transporter | 2 |
| 12825932 | 10.1021/jm0300375 | Sodium-dependent serotonin transporter | 1 |
| 12825932 | 10.1021/jm0300375 | Norepinephrine transporter | 1 |
| 12825932 | 10.1021/jm0300375 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine