Compound Detail
CHEMBL84440
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Basic Information
| ChEMBL ID | CHEMBL84440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYSUDZRZSXTBRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names
Molecular Properties
317.4
MW (Da)
1.15
ALogP
8
HBA
4
HBD
159.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2600.0 | nM | 5.58 | In vitro inhibitory concentration against rat liver dihydrofolate reductase | 2810335 |
| Cytochrome P450 2D6 | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory concentration against cytochrome P450 2D6 | 15481972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2810335 | 10.1021/jm00131a009 | Dihydrofolate reductase | 1 |
| 15481972 | 10.1021/jm049934e | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine