Compound Detail
CHEMBL3764088
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O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3764088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URLFNGRPGJRFPI-YZUZCNPQSA-N |
5
Targets
7
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.28
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.46
IC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL3124732 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.32 | 8.275 | 4.8 | 2 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 6.21 | 6.09 | 615.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 21.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 148.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 33.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 14.0 | % | Rattus norvegicus |
| F | 18.0 | % | Canis lupus familiaris |
| F | 46.0 | % | Macaca mulatta |
| Fu | 0.27 | - | Rattus norvegicus |
| Fu | 0.51 | - | Canis lupus familiaris |
| Fu | 0.63 | - | Macaca mulatta |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Canis lupus familiaris |
| T1/2 | 9.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine