Compound Detail
CHEMBL163958
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Basic Information
| ChEMBL ID | CHEMBL163958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCDXMQOKVWBFBD-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
1.75
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.48
IC50 1 meas. best 5.46
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4 CHEMBL278 | EC50 | 6.48 | 6.48 | 334.1 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4 | EC50 | = | 334.1 | nM | 6.48 | PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligan... | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory activity against purified rat lens aldose reductase (RLAR) | 8145228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8145228 | 10.1021/jm00032a011 | Aldo-keto reductase family 1 member B1 | 1 |
| 14761192 | 10.1021/jm030972s | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine