Compound Detail
CHEMBL3234384
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Basic Information
| ChEMBL ID | CHEMBL3234384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXHYIEABELXCMM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
-1.32
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Kd 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase CHEMBL2163175 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Gamma-butyrobetaine dioxygenase CHEMBL2163175 | Kd | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 ... | 24571165 |
| Gamma-butyrobetaine dioxygenase | Kd | = | 9300.0 | nM | 5.03 | Binding affinity to purified human BBOX by isothermal titration calorimetry anal... | 24571165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24571165 | 10.1021/jm401603e | Gamma-butyrobetaine dioxygenase | 3 |
Data from ChEMBL 36 via Core Engine