Compound Detail
CHEMBL3891221
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Basic Information
| ChEMBL ID | CHEMBL3891221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHQXLWCFSUSXBF-UHFFFAOYSA-N |
7
Targets
19
Activities
3
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
4.56
ALogP
2
HBA
3
HBD
73.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 14 meas. best 8.72
Kd 3 meas. best 8.05
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 8.72 | 8.2314 | 1.9 | 7 |
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 8.38 | 7.67 | 4.2 | 2 |
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | EC50 | 8.17 | 8.06 | 6.8 | 2 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1/beta-1/gamma-1 CHEMBL3885503 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.15 | 6.865 | 7.0 | 2 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 8.05 | 8.05 | 9.0 | 3 |
| 5'-AMP-activated protein kinase subunit beta-1 CHEMBL3847 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 744.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 329.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1880.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 631.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4020.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1970.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 2690.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 744.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1970.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 22.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.57 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 492.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 19.5 | mL.min-1.g-1 | Macaca mulatta |
| CL | 18.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 55.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 54.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 849.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.48 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.82 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.64 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.57 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 321.84 | nM | Rattus norvegicus |
| Cmax | 5558.97 | nM | Rattus norvegicus |
| Cmax | 11761.61 | nM | Rattus norvegicus |
| Cmax | 3803.51 | nM | Canis lupus familiaris |
| Cmax | 2144.59 | nM | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine