Compound Detail
CHEMBL5405077
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Basic Information
| ChEMBL ID | CHEMBL5405077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMNZEIUPHBPJCO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.28
ALogP
5
HBA
2
HBD
109.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Ki 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.68 | 4.68 | 20730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... | 37585683 |
| 72 kDa type IV collagenase | Ki | = | 20730.0 | nM | 4.68 | Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant u... | 37585683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37585683 | 10.1021/acs.jmedchem.3c00171 | 72 kDa type IV collagenase | 2 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Metallo-beta-lactamase type 2 | 1 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Histone deacetylase 1 | 1 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Carbonic anhydrase 2 | 1 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine