Compound Detail
CHEMBL2338328
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Basic Information
| ChEMBL ID | CHEMBL2338328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZRXYSFKUSQNIL-AWEZNQCLSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.8
MW (Da)
3.02
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Kd 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | IC50 | 6.0 | 5.445 | 1000.0 | 2 |
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | Kd | 4.58 | 4.58 | 26000.0 | 1 |
| Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065 | IC50 | 4.08 | 4.08 | 84000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... | - |
| Gamma-butyrobetaine dioxygenase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in ... | - |
| Gamma-butyrobetaine dioxygenase | Kd | = | 26000.0 | nM | 4.58 | Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescenc... | - |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichi... | 23547775 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of FTO (unknown origin) | 34792334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00004E | Gamma-butyrobetaine dioxygenase | 5 |
| 23547775 | 10.1021/jm400193d | Alpha-ketoglutarate-dependent dioxygenase FTO | 2 |
| 23898798 | 10.1021/jm400769b | Unchecked | 1 |
| 34792334 | 10.1021/acs.jmedchem.1c01694 | Alpha-ketoglutarate-dependent dioxygenase FTO | 1 |
Data from ChEMBL 36 via Core Engine