Compound Detail
CHEMBL5201712
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5201712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAXUZKBMSNSUBP-ZDUSSCGKSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
0.63
ALogP
5
HBA
5
HBD
105.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3517.0 | hr.ng/g | Cavia porcellus |
| AUC | 30.7 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 58.9 | ng.hr.mL-1 | Cavia porcellus |
| AUClast | 2429.0 | hr.ng/g | Cavia porcellus |
| Cmax | 334.0 | ng/g | Cavia porcellus |
| Cmax | 13.8 | ng/g | Cavia porcellus |
| T1/2 | 14.3 | hr | Cavia porcellus |
| T1/2 | 7.74 | hr | Cavia porcellus |
| Tmax | 0.083 | hr | Cavia porcellus |
| Tmax | 0.083 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 25.12 | nM | 7.6 | Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CH... | 35901125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35901125 | 10.1021/acs.jmedchem.2c00609 | ADMET | 14 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Trachea | 3 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Unchecked | 2 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Beta-2 adrenergic receptor | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Sodium channel protein type 5 subunit alpha | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | D(2) dopamine receptor | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 1B | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 2A | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 2C | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Sodium-dependent serotonin transporter | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine