Compound Detail
CHEMBL5274596
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Basic Information
| ChEMBL ID | CHEMBL5274596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXLVKFBRQINQCN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.48
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1248.85 | ng.hr.mL-1 | Mus musculus |
| CL | 49.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1300.0 | nM | Mus musculus |
| F | 37.0 | % | Mus musculus |
| Fu | 0.031 | - | Mus musculus |
| Fu | 0.015 | - | Homo sapiens |
| MRT | 0.6 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha | IC50 | = | 0.8 | nM | 9.1 | Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREI... | 36950863 |
| Unchecked | IC50 | = | 2.6 | nM | 8.59 | Inhibition of N-terminal 6-His tagged human recombinant GSK3-beta H355L mutant u... | 36950863 |
| Microtubule-associated protein tau | IC50 | = | 60.0 | nM | 7.22 | Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfec... | 36950863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36950863 | 10.1021/acs.jmedchem.3c00133 | ADMET | 15 |
| 36950863 | 10.1021/acs.jmedchem.3c00133 | Unchecked | 1 |
| 36950863 | 10.1021/acs.jmedchem.3c00133 | Glycogen synthase kinase-3 alpha | 1 |
| 36950863 | 10.1021/acs.jmedchem.3c00133 | Microtubule-associated protein tau | 1 |
| 36950863 | 10.1021/acs.jmedchem.3c00133 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine