Compound Detail
CHEMBL485022
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Basic Information
| ChEMBL ID | CHEMBL485022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJWFWOUODUTVCE-LURJTMIESA-N |
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
294.7
MW (Da)
1.80
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.66
Kd 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | IC50 | 6.66 | 6.41 | 220.0 | 2 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 6.29 | 6.29 | 512.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.29 | 6.29 | 512.0 | 1 |
| Gamma-butyrobetaine dioxygenase CHEMBL2163175 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | Kd | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... | - |
| Unchecked | IC50 | = | 512.0 | nM | 6.29 | Destabilizing effect on human recombinant PHD2 (181-426) expressed in Escherichi... | 19364117 |
| Egl nine homolog 1 | IC50 | = | 512.0 | nM | 6.29 | Inhibition of human PHD2 at 293K temperature by solvent relaxation technique | 20025281 |
| Gamma-butyrobetaine dioxygenase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in ... | - |
| Gamma-butyrobetaine dioxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ usi... | - |
| Gamma-butyrobetaine dioxygenase | Kd | = | 15000.0 | nM | 4.82 | Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00004E | Gamma-butyrobetaine dioxygenase | 7 |
| 19364117 | 10.1021/jm900285r | Unchecked | 2 |
| 20025281 | 10.1021/jm901537q | Egl nine homolog 1 | 2 |
| 23547775 | 10.1021/jm400193d | Alpha-ketoglutarate-dependent dioxygenase FTO | 2 |
| 34792334 | 10.1021/acs.jmedchem.1c01694 | Alpha-ketoglutarate-dependent dioxygenase FTO | 1 |
Data from ChEMBL 36 via Core Engine