Compound Detail
CHEMBL2079577
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Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL2079577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPVYIILPSPTLOM-CCSDVLNMSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
4.60
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.85
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.33 | 6.33 | 464.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 14.0 | nM | 7.85 | Affinity for dopamine transporter was assessed by the ability to displace [3H]WI... | 11881989 |
| Sodium-dependent serotonin transporter | Ki | = | 66.0 | nM | 7.18 | Binding affinity for serotonin transporter is assessed from the ability to displ... | 11881989 |
| Rattus norvegicus | IC50 | = | 144.0 | nM | 6.84 | Ability to inhibit [3H]dopamine uptake was measured in a chopped tissue assay | 11881989 |
| Norepinephrine transporter | Ki | = | 464.0 | nM | 6.33 | Binding affinity for Norepinephrine transporter is assessed from the ability to ... | 11881989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881989 | 10.1021/jm010453u | Rattus norvegicus | 4 |
| 11881989 | 10.1021/jm010453u | Sodium-dependent dopamine transporter | 1 |
| 11881989 | 10.1021/jm010453u | Sodium-dependent serotonin transporter | 1 |
| 11881989 | 10.1021/jm010453u | Norepinephrine transporter | 1 |
| 11881989 | 10.1021/jm010453u | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine