Compound Detail
CHEMBL183129
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Basic Information
| ChEMBL ID | CHEMBL183129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCYILHRUVJCYSE-GOTSBHOMSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.26
ALogP
5
HBA
5
HBD
102.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 140.1 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 141.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 120.78 | nM | Canis lupus familiaris |
| Cmax | 9.644 | nM | Rattus norvegicus |
| F | 1.1 | % | Rattus norvegicus |
| F | 20.3 | % | Canis lupus familiaris |
| T1/2 | 8.1 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | mg kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.5 | nM | 9.3 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines... | 15603933 |
| Beta-1 adrenergic receptor | EC50 | = | 20.0 | nM | 7.7 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines... | 15603933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603933 | 10.1016/j.bmcl.2004.11.001 | ADMET | 10 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-3 adrenergic receptor | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-1 adrenergic receptor | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-2 adrenergic receptor | 1 |
| 15603933 | 10.1016/j.bmcl.2004.11.001 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine