Compound Detail
CHEMBL577790
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Basic Information
| ChEMBL ID | CHEMBL577790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUZPENCTXJLJCY-CQSZACIVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.40
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.21 | 6.965 | 61.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 61.0 | nM | 7.21 | Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay | 20606069 |
| Dihydrofolate reductase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay | 20606069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20606069 | 10.1128/aac.00361-10 | Dihydrofolate reductase | 2 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine