Compound Detail
CHEMBL5416891
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COc1ccc(C(=O)C2CCN(C(=O)c3cc(C)c(C(=O)NC4CCN(Cc5ccc(OC)c(F)c5)CC4)cn3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5416891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFIBDIOFQXZMDJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
4.68
ALogP
7
HBA
1
HBD
101.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.85
IC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| 5'-AMP-activated protein kinase CHEMBL4524004 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.01 | 6.01 | 976.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 1.117 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 14.0 | nM | 7.85 | Activation of AMPK in human HepG2 cells incubated for 2 hrs | 38079537 |
| 5'-AMP-activated protein kinase | EC50 | = | 27.0 | nM | 7.57 | Activation of AMPK in mouse C2C12 cells incubated for 2 hrs | 38079537 |
| HepG2 | IC50 | = | 976.0 | nM | 6.01 | Inhibition of mitochondrial function in human HepG2 cells assessed as reduction ... | 38079537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38079537 | 10.1021/acs.jmedchem.3c01983 | ADMET | 3 |
| 38079537 | 10.1021/acs.jmedchem.3c01983 | Unchecked | 1 |
| 38079537 | 10.1021/acs.jmedchem.3c01983 | 5'-AMP-activated protein kinase | 1 |
| 38079537 | 10.1021/acs.jmedchem.3c01983 | HepG2 | 1 |
| 38079537 | 10.1021/acs.jmedchem.3c01983 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine