Compound Detail
CHEMBL5590042
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Basic Information
| ChEMBL ID | CHEMBL5590042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHGIMBGZGUTRQK-NTDHXHIGSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.3
MW (Da)
3.84
ALogP
4
HBA
2
HBD
94.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 26000.0 | nM | Mus musculus |
| Cmax | 18000.0 | nM | Mus musculus |
| T1/2 | 24.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 min... | 39096294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39096294 | 10.1021/acs.jmedchem.4c00190 | ADMET | 15 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Inositol hexakisphosphate kinase 1 | 1 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Brain | 1 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Serine/threonine-protein kinase pim-2 | 1 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 1 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine