Compound Detail
CHEMBL3809806
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Basic Information
| ChEMBL ID | CHEMBL3809806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWCNMIUIOIZJDM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.13
ALogP
5
HBA
3
HBD
96.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Ki 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL1667695 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL1667695 | Ki | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Es... | 27096051 |
| Metallo-beta-lactamase type 2 | Ki | = | 490.0 | nM | 6.31 | Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expr... | 27096051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27096051 | 10.1021/acsmedchemlett.5b00495 | Metallo-beta-lactamase type 2 | 3 |
| 27096051 | 10.1021/acsmedchemlett.5b00495 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine