Compound Detail
CHEMBL3128016
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Basic Information
| ChEMBL ID | CHEMBL3128016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHHHBZDVDZWFFO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.27
ALogP
10
HBA
2
HBD
127.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.07 | 6.07 | 854.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.16 | nM | 9.8 | Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... | 24428639 |
| Dihydrofolate reductase | Ki | = | 854.0 | nM | 6.07 | Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mi... | 24428639 |
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