Compound Detail
CHEMBL2386114
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O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL2386114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPBOVHROVFJFAH-CYYJNZCTSA-N |
2
Targets
3
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
6.54
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.62
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.535 | 24000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 29500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 28900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17300.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| F | 33.7 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 3.94 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMPK alpha2/beta1/gamma1 | EC50 | = | 1200.0 | nM | 5.92 | Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by... | 24900695 |
| Unchecked | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of porcine heart malate dehydrogenase preincubated for 5 min followed... | 34812616 |
| Unchecked | IC50 | = | 35500.0 | nM | 4.45 | Inhibition of SARS-Cov2 N-terminal full-length MBP-tagged 3CL protease expressed... | 34812616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900695 | 10.1021/ml400028q | Mus musculus | 15 |
| 24900695 | 10.1021/ml400028q | Rattus norvegicus | 7 |
| 34812616 | 10.1021/acs.jmedchem.1c01547 | Unchecked | 5 |
| 24900695 | 10.1021/ml400028q | Unchecked | 4 |
| 24900695 | 10.1021/ml400028q | AMPK alpha2/beta1/gamma1 | 2 |
| 24900695 | 10.1021/ml400028q | Liver microsomes | 2 |
| 36518704 | 10.1021/acsmedchemlett.2c00196 | Unchecked | 1 |
| 24900695 | 10.1021/ml400028q | Serine/threonine-protein kinase MARK2 | 1 |
| 24900695 | 10.1021/ml400028q | Maternal embryonic leucine zipper kinase | 1 |
| 24900695 | 10.1021/ml400028q | Aurora kinase A | 1 |
| 24900695 | 10.1021/ml400028q | Glycogen synthase kinase-3 beta | 1 |
| 24900695 | 10.1021/ml400028q | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 24900695 | 10.1021/ml400028q | ADMET | 1 |
| 24900695 | 10.1021/ml400028q | Cytochrome P450 3A4 | 1 |
| 24900695 | 10.1021/ml400028q | Cytochrome P450 2C9 | 1 |
| 24900695 | 10.1021/ml400028q | Cytochrome P450 2D6 | 1 |
| 24900695 | 10.1021/ml400028q | Cytochrome P450 2C19 | 1 |
| 24900695 | 10.1021/ml400028q | Cytochrome P450 1A2 | 1 |
| 24900695 | 10.1021/ml400028q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900695 | 10.1021/ml400028q | Plasma | 1 |
Data from ChEMBL 36 via Core Engine