Compound Detail
CHEMBL2419272
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Basic Information
| ChEMBL ID | CHEMBL2419272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGWRILJSUBHAKV-VIFPVBQESA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
352.7
MW (Da)
1.64
ALogP
5
HBA
4
HBD
136.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Kd 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | Kd | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... | - |
| Gamma-butyrobetaine dioxygenase | Kd | = | 64000.0 | nM | 4.19 | Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00004E | Gamma-butyrobetaine dioxygenase | 5 |
| 23898798 | 10.1021/jm400769b | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine