Compound Detail
CHEMBL2385951
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O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL2385951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGMAFLGVQDFESM-HZHRSRAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
5.64
ALogP
5
HBA
1
HBD
113.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 | EC50 | = | 2100.0 | nM | 5.68 | Activation of recombinant AMPK alpha1 (1 to 394) (unknown origin) after 2 hrs by... | 24900695 |
| AMPK alpha2/beta1/gamma1 | EC50 | = | 3200.0 | nM | 5.5 | Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by... | 24900695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900695 | 10.1021/ml400028q | Unchecked | 2 |
| 24900695 | 10.1021/ml400028q | AMPK alpha2/beta1/gamma1 | 2 |
| 24900695 | 10.1021/ml400028q | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 2 |
Data from ChEMBL 36 via Core Engine