Compound Detail
CHEMBL3221922
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Basic Information
| ChEMBL ID | CHEMBL3221922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMRSZRSSKKXFOC-YVMONPNESA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
198.2
MW (Da)
2.18
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.52 | 5.685 | 300.0 | 4 |
| Metallo-beta-lactamase type 2 CHEMBL4295695 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL4062 | IC50 | 4.66 | 4.645 | 21900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant full-length bacterial His6-tagged SPM1 (29 to 276 resi... | 29655609 |
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of recombinant bacterial IMP1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... | 29655609 |
| Metallo-beta-lactamase type 2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21... | 29655609 |
| Unchecked | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
| Calpain-1 catalytic subunit | IC50 | = | 21900.0 | nM | 4.66 | Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYG... | - |
| Calpain-1 catalytic subunit | IC50 | = | 23200.0 | nM | 4.63 | Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29655609 | 10.1016/j.bmc.2018.02.043 | Unchecked | 4 |
| - | 10.1039/C2MD00280A | Calpain-1 catalytic subunit | 2 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Metallo-beta-lactamase type 2 | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase TEM | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase CTX-M | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase OXA-10 | 1 |
Data from ChEMBL 36 via Core Engine