Compound Detail
CHEMBL121680
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Basic Information
| ChEMBL ID | CHEMBL121680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWZPONDNWYDGT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
2.85
ALogP
7
HBA
2
HBD
121.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of dihydrofolate reductase in Candida albicans (in vitro). | 7658448 |
| Dihydrofolate reductase | IC50 | = | 24000.0 | nM | 4.62 | In vitro inhibition of human dihydrofolate reductase | 7658448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658448 | 10.1021/jm00018a021 | Dihydrofolate reductase | 2 |
| 7658448 | 10.1021/jm00018a021 | Candida albicans | 1 |
| 7658448 | 10.1021/jm00018a021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine