Compound Detail
CHEMBL5183579
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N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(F)c5ccc(F)cc5)CC4)cn3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5183579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJNHSBVZTQFKEF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.05
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.44
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK CHEMBL2096907 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK | IC50 | = | 1.0 | nM | 9.0 | Activation of AMPK in human HepG2 cells assessed as reduction in mitochondrial A... | 35973281 |
| AMP-activated protein kinase, AMPK | EC50 | = | 6.0 | nM | 8.22 | Activation of AMPK in human HepG2 cells assessed as increase in ACC phosphorylat... | 35973281 |
| Cytochrome P450 3A4 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of CYP3A4 (unknown origin) in presence of NADPH | 35973281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35973281 | 10.1016/j.bmc.2022.116951 | AMP-activated protein kinase, AMPK | 2 |
| 35973281 | 10.1016/j.bmc.2022.116951 | Cytochrome P450 3A4 | 2 |
| 35973281 | 10.1016/j.bmc.2022.116951 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine