Compound Detail
CHEMBL5201078
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Basic Information
| ChEMBL ID | CHEMBL5201078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUGPLHHOVRZBPQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
4.26
ALogP
4
HBA
1
HBD
76.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 2 CHEMBL4523488 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Inositol hexakisphosphate kinase 3 CHEMBL4523431 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human I... | 35467861 |
| Inositol hexakisphosphate kinase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Es... | 35467861 |
| Inositol hexakisphosphate kinase 3 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in E... | 35467861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 1 | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 2 | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 3 | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine