Compound Detail
CHEMBL1398345
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Basic Information
| ChEMBL ID | CHEMBL1398345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVOGNGTWIAHILF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.04
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.79 | 6.79 | 161.8 | 1 |
| Beta-lactamase CHEMBL1293260 | IC50 | 5.23 | 5.23 | 5864.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.08 | 5.08 | 8243.0 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 4.95 | 4.95 | 11277.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 161.8 | nM | 6.79 | Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NA... | 38692523 |
| Beta-lactamase | IC50 | = | 5864.0 | nM | 5.23 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
| Beta Lactamase | IC50 | = | 8243.0 | nM | 5.08 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
| Beta-lactamase | IC50 | = | 11277.0 | nM | 4.95 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38692523 | 10.1016/j.bmcl.2024.129776 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine