Compound Detail
CHEMBL5562750
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Basic Information
| ChEMBL ID | CHEMBL5562750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIEQVDJMJJQSTL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
5.36
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.54 | 5.54 | 2910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 1.81 | nM | 8.74 | Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3... | 38466654 |
| Dihydrofolate reductase | IC50 | = | 2910.0 | nM | 5.54 | Inhibition of human DHFR | 38466654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Staphylococcus aureus | 5 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Dihydrofolate reductase | 3 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | HEK293 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | NCM460 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine