Compound Detail
CHEMBL1645382
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Basic Information
| ChEMBL ID | CHEMBL1645382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOQOMGTTZMNVAP-YBEGLDIGSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.39
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.97
EC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.97 | 6.4967 | 10.7 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.15 | 4.15 | 71000.0 | 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 | = | 10.7 | nM | 7.97 | Inhibition of aldose reductase (unknown origin) | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of aldose reductase | 21129963 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 10690.55 | nM | 4.97 | Inhibition of aldose reductase (unknown origin) | - |
| Unchecked | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of Escherichia coli recombinant his-tagged DHDPS using (S)-aspartate-... | 34826680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-007-9061-4 | Aldo-keto reductase family 1 member B1 | 2 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | Unchecked | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HepG2 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine