Compound Detail
CHEMBL49869
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Basic Information
| ChEMBL ID | CHEMBL49869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNCVJWSCVIIHAK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.8
MW (Da)
6.51
ALogP
7
HBA
1
HBD
67.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Beta-galactosidase CHEMBL2522 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity against beta-lactamase | 11931626 |
| Chymotrypsin-C | IC50 | = | 2500.0 | nM | 5.6 | Inhibitory activity against chymotrypsinogen | 11931626 |
| Dihydrofolate reductase | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against cloned Dihydrofolate reductase (cDHFR) | 11931626 |
| Beta-galactosidase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Beta-galactosidase | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 5 |
| 11931626 | 10.1021/jm010533y | Beta-galactosidase | 2 |
| 11931626 | 10.1021/jm010533y | Chymotrypsin-C | 1 |
| 11931626 | 10.1021/jm010533y | Dihydrofolate reductase | 1 |
| 11931626 | 10.1021/jm010533y | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine