Compound Detail
CHEMBL4096976
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Basic Information
| ChEMBL ID | CHEMBL4096976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPPKBWVZXVAHID-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
3.88
ALogP
3
HBA
2
HBD
46.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.1233 | 180.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant bacterial VIM-2 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 320.0 | nM | 6.5 | Inhibition of recombinant bacterial IMP-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 7590.0 | nM | 5.12 | Inhibition of recombinant bacterial NDM-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Unchecked | 4 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine