Compound Detail
CHEMBL99038
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
Basic Information
| ChEMBL ID | CHEMBL99038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQGZQBKAHKWBNQ-ZSTXGWIISA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.87
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.52 | 7.52 | 30.3 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.19 | 6.19 | 642.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.57 | 5.57 | 2680.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 6.2 | nM | 8.21 | In vitro potency for inhibiting [3H]- dopamine uptake was determined | 12825932 |
| Sodium-dependent dopamine transporter | Ki | = | 30.3 | nM | 7.52 | In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligan... | 12825932 |
| Norepinephrine transporter | Ki | = | 642.0 | nM | 6.19 | Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radi... | 12825932 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2680.0 | nM | 5.57 | Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzep... | 12825932 |
| Sodium-dependent serotonin transporter | Ki | = | 12000.0 | nM | 4.92 | 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