Compound Detail
CHEMBL3947548
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CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3S(=O)(=O)O)cc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3947548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNVAYTDOBGKDCV-VWNXMTODSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
762.7
MW (Da)
0.53
ALogP
15
HBA
3
HBD
267.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL1641358 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Beta-lactamase CHEMBL1641350 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 12.0 | nM | 7.92 | Spectrophotometric Assay: Enzyme activities were measured in the presence of the... | - |
| Beta-lactamase | IC50 | = | 61.0 | nM | 7.21 | Spectrophotometric Assay: Enzyme activities were measured in the presence of the... | - |
Data from ChEMBL 36 via Core Engine