Compound Detail
CHEMBL240725
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Basic Information
| ChEMBL ID | CHEMBL240725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXFPQPNUMWQRAO-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
324.8
MW (Da)
2.31
ALogP
5
HBA
1
HBD
93.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 9.08 | 9.032 | 0.8 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 27713625.87 | nM | - |
| Cmax | 27713.63 | nM | Rattus norvegicus |
| F | 98.0 | % | Rattus norvegicus |
| F | 98.0 | % | Rattus norvegicus |
| T1/2 | 26.0 | hr | Rattus norvegicus |
| T1/2 | 26.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 0.84 | nM | 9.08 | Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat | 12773033 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 0.84 | nM | 9.08 | Inhibition of Homo sapiens (human) recombinant aldose reductase using D-glyceral... | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitroy concentration against Aldose reductase incubated at 24 degre... | 16190759 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of aldose reductase | 17870536 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant Aldose reductase | 32871344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773033 | 10.1021/jm034065z | No relevant target | 4 |
| 12773033 | 10.1021/jm034065z | Rattus norvegicus | 3 |
| 16190759 | 10.1021/jm050462t | ADMET | 3 |
| 12773033 | 10.1021/jm034065z | ADMET | 2 |
| 16190759 | 10.1021/jm050462t | Rattus norvegicus | 2 |
| 12773033 | 10.1021/jm034065z | Aldo-keto reductase family 1 member B1 | 1 |
| 16190759 | 10.1021/jm050462t | Aldo-keto reductase family 1 member B1 | 1 |
| 17870536 | 10.1016/j.bmc.2007.08.019 | Aldo-keto reductase family 1 member B1 | 1 |
| - | 10.1007/s00044-012-0261-1 | No relevant target | 1 |
| - | 10.1007/s00044-012-0261-1 | Unchecked | 1 |
| - | 10.1007/s00044-012-0261-1 | Aldo-keto reductase family 1 member B1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Aldo-keto reductase family 1 member B1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine