Compound Detail
CHEMBL3765335
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C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
Basic Information
| ChEMBL ID | CHEMBL3765335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBXGYXYBIGMVQD-KBABAZTHSA-N |
5
Targets
8
Activities
2
Assay Types
19
PK Parameters
18
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.84
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.68
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.68 | 8.625 | 2.1 | 2 |
| Beta-3 adrenergic receptor CHEMBL3124732 | EC50 | 8.6 | 8.26 | 2.5 | 2 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 6.61 | 6.445 | 245.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 33.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 180.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 46.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 34.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 10.0 | % | Rattus norvegicus |
| F | 91.0 | % | Canis lupus familiaris |
| F | 29.0 | % | Macaca mulatta |
| Fu | 0.2 | - | Rattus norvegicus |
| Fu | 0.39 | - | Canis lupus familiaris |
| Fu | 0.71 | - | Macaca mulatta |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 9.0 | 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