Compound Detail
CHEMBL493174
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Basic Information
| ChEMBL ID | CHEMBL493174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUHDAIGNGIXQJO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
219.2
MW (Da)
1.85
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) ... | 19265439 |
| Aromatase | IC50 | = | 26800.0 | nM | 4.57 | Inhibition of aromatase after 30 mins by fluorescence assay | 19265439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19265439 | 10.1021/jm801335z | NON-PROTEIN TARGET | 2 |
| 19265439 | 10.1021/jm801335z | Aromatase | 1 |
| 19265439 | 10.1021/jm801335z | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| 19265439 | 10.1021/jm801335z | MCF7 | 1 |
| 19265439 | 10.1021/jm801335z | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine