Compound Detail
CHEMBL271120
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Basic Information
| ChEMBL ID | CHEMBL271120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMEUHELRRBWEPG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.92
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by ... | 18311908 |
| Cytochrome P450 2C9 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by ... | 18311908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18311908 | 10.1021/jm701121y | Cytochrome P450 2C9 | 2 |
| 18311908 | 10.1021/jm701121y | Cytochrome P450 3A4 | 2 |
Data from ChEMBL 36 via Core Engine