Compound Detail
CHEMBL3681413
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Basic Information
| ChEMBL ID | CHEMBL3681413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNKZSTYYGUUJMG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
2.80
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 7.33 | 7.33 | 47.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.91 | nM | 9.04 | Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... | - |
| Dihydrofolate reductase | Ki | = | 47.1 | nM | 7.33 | Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... | - |
Data from ChEMBL 36 via Core Engine