Compound Detail
CHEMBL3644522
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Basic Information
| ChEMBL ID | CHEMBL3644522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXYIZEGMHCDBOH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
2.86
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Dihydrofolate reductase CHEMBL3988594 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 33.0 | nM | 7.48 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
| Dihydrofolate reductase | IC50 | = | 47.0 | nM | 7.33 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
| Dihydrofolate reductase | IC50 | = | 290.0 | nM | 6.54 | Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... | - |
Data from ChEMBL 36 via Core Engine