Compound Detail
CHEMBL2419267
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Basic Information
| ChEMBL ID | CHEMBL2419267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVDFWPDMZYPBMH-MRXNPFEDSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
409.8
MW (Da)
3.50
ALogP
4
HBA
4
HBD
115.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.75
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase CHEMBL3817724 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Gamma-butyrobetaine dioxygenase CHEMBL2163175 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.33 | 4.2625 | 46600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-butyrobetaine dioxygenase | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... | - |
| Gamma-butyrobetaine dioxygenase | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ usi... | - |
| Unchecked | IC50 | = | 47100.0 | nM | 4.33 | Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli B... | 23898798 |
| Unchecked | IC50 | = | 46600.0 | nM | 4.33 | Inhibition of recombinant SPM-1 (unknown origin) expressed in Escherichia coli B... | 23898798 |
| Unchecked | IC50 | = | 55300.0 | nM | 4.26 | Inhibition of recombinant VIM-2 (unknown origin) expressed in Escherichia coli B... | 23898798 |
| Unchecked | IC50 | = | 74100.0 | nM | 4.13 | Inhibition of recombinant IMP-1 (unknown origin) expressed in Escherichia coli B... | 23898798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23898798 | 10.1021/jm400769b | Unchecked | 7 |
| - | 10.1039/C6MD00004E | Gamma-butyrobetaine dioxygenase | 4 |
Data from ChEMBL 36 via Core Engine