Compound Detail
CHEMBL46655
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Basic Information
| ChEMBL ID | CHEMBL46655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQBBRCDJAAZDDG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
183.3
MW (Da)
2.58
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A CHEMBL1970 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Alcohol dehydrogenase 1C CHEMBL3285 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| All-trans-retinol dehydrogenase [NAD(+)] ADH4 CHEMBL2990 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alcohol dehydrogenase 1A | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human alcohol dehydrogenase alpha activity | 9572895 |
| Alcohol dehydrogenase 1C | Ki | = | 2100.0 | nM | 5.68 | Inhibition of human alcohol dehydrogenase gamma2 activity | 9572895 |
| All-trans-retinol dehydrogenase [NAD(+)] ADH4 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of human alcohol dehydrogenase pi activity | 9572895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572895 | 10.1021/jm9707380 | Alcohol dehydrogenase | 1 |
| 9572895 | 10.1021/jm9707380 | Alcohol dehydrogenase 1A | 1 |
| 9572895 | 10.1021/jm9707380 | All-trans-retinol dehydrogenase [NAD(+)] ADH1B | 1 |
| 9572895 | 10.1021/jm9707380 | Alcohol dehydrogenase 1C | 1 |
| 9572895 | 10.1021/jm9707380 | All-trans-retinol dehydrogenase [NAD(+)] ADH4 | 1 |
| 9572895 | 10.1021/jm9707380 | All-trans-retinol dehydrogenase [NAD(+)] ADH7 | 1 |
Data from ChEMBL 36 via Core Engine