Compound Detail
CHEMBL289046
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Basic Information
| ChEMBL ID | CHEMBL289046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZYWLMZRNIFQPM-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
1.06
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.1 | 4.1 | 80100.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 80100.0 | nM | 4.1 | Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... | 31744675 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of partially purified calf lens aldose reductase; value ranges from 1... | 3121857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31744675 | 10.1016/j.bmcl.2019.126815 | Aldo-keto reductase family 1 member B1 | 3 |
| 9046351 | 10.1021/jm960692v | Sodium channel alpha subunits; brain (Types I, II, III) | 2 |
| 19346132 | 10.1016/j.bmc.2008.10.031 | Unchecked | 2 |
| 3121857 | 10.1021/jm00396a037 | Aldo-keto reductase family 1 member B1 | 1 |
| 3121857 | 10.1021/jm00396a037 | Rattus norvegicus | 1 |
| 10229624 | 10.1021/jm980556l | No relevant target | 1 |
| 10229624 | 10.1021/jm980556l | Sodium channel alpha subunits; brain (Types I, II, III) | 1 |
| 9046351 | 10.1021/jm960692v | No relevant target | 1 |
| 19346132 | 10.1016/j.bmc.2008.10.031 | No relevant target | 1 |
| 24332655 | 10.1016/j.bmc.2013.11.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine