Compound Detail
CHEMBL5282319
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Basic Information
| ChEMBL ID | CHEMBL5282319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZAWBYUYDLDFQY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.88
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18820.68 | ng.hr.mL-1 | Mus musculus |
| CL | 10.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 10700.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.012 | - | Homo sapiens |
| MRT | 2.4 | hr | Mus musculus |
| T1/2 | 3.1 | 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 | = | 0.21 | nM | 9.68 | Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREI... | 36950863 |
| Unchecked | IC50 | = | 0.42 | nM | 9.38 | Inhibition of N-terminal 6-His tagged human recombinant GSK3-beta H355L mutant u... | 36950863 |
| Microtubule-associated protein tau | IC50 | = | 36.0 | nM | 7.44 | 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