Compound Detail
CHEMBL5583598
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Basic Information
| ChEMBL ID | CHEMBL5583598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCYJBHQKFUNHGO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
374.9
MW (Da)
3.04
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pantothenate kinase 3 CHEMBL3407328 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 60773.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8619.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.87 | mL.min-1.kg-1 | Mus musculus |
| CL | 31.0 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 1.76 | hr | Mus musculus |
| T1/2 | 1.84 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pantothenate kinase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate in... | 39136313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39136313 | 10.1021/acs.jmedchem.4c01211 | ADMET | 9 |
| 39136313 | 10.1021/acs.jmedchem.4c01211 | Unchecked | 3 |
| 39136313 | 10.1021/acs.jmedchem.4c01211 | Pantothenate kinase 3 | 2 |
| 39136313 | 10.1021/acs.jmedchem.4c01211 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine