Compound Detail
CHEMBL3763934
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O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
Basic Information
| ChEMBL ID | CHEMBL3763934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZXUSBILVIKYQB-GEMTWJNPSA-N |
3
Targets
3
Activities
2
Assay Types
10
PK Parameters
15
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
3.37
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
EC50 1 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.21 | 9.21 | 0.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 77.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 137.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 21.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.62 | nM | 9.21 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 26709102 |
| Sodium-dependent dopamine transporter | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human dopamine transporter | 26709102 |
| Sodium-dependent serotonin transporter | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins foll... | 26709102 |
Literature References
Data from ChEMBL 36 via Core Engine