Compound Detail
CHEMBL3128013
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Basic Information
| ChEMBL ID | CHEMBL3128013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSJCDAXDBJWWDN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.18
ALogP
8
HBA
2
HBD
108.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 10.52 | 10.52 | 0.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | Ki | 8.54 | 8.54 | 2.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.03 | nM | 10.52 | Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... | 24428639 |
| Dihydrofolate reductase | Ki | = | 0.03 | nM | 10.52 | Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... | - |
| Dihydrofolate reductase | Ki | = | 2.9 | nM | 8.54 | Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mi... | 24428639 |
| Dihydrofolate reductase | Ki | = | 2.9 | nM | 8.54 | Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24428639 | 10.1021/jm401204g | Staphylococcus aureus | 3 |
| 24428639 | 10.1021/jm401204g | Dihydrofolate reductase | 2 |
| 24428639 | 10.1021/jm401204g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine