Compound Detail
CHEMBL3950160
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Basic Information
| ChEMBL ID | CHEMBL3950160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXDKLJLSBMTTFY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.7
MW (Da)
3.59
ALogP
3
HBA
2
HBD
75.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
Kd 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 6.7 | 6.7 | 202.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 6.49 | 6.49 | 323.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 5.75 | 5.75 | 1776.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| Fu | 0.0256 | - | Rattus norvegicus |
| Fu | 0.0135 | - | Rattus norvegicus |
| Fu | 0.334 | - | Rattus norvegicus |
| Fu | 0.00439 | - | Rattus norvegicus |
| Fu | 0.0193 | - | Rattus norvegicus |
| Fu | 0.0398 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK | EC50 | = | 202.0 | nM | 6.7 | 33P-Based Assay: The biochemical EC50 (half-maximal concentration required for f... | - |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | EC50 | = | 323.0 | nM | 6.49 | Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS... | 27490827 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | Kd | = | 1776.0 | nM | 5.75 | Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding as... | 27490827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31732255 | 10.1016/j.ejmech.2019.111813 | ADMET | 18 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | No relevant target | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | NON-PROTEIN TARGET | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine