Compound Detail
CHEMBL800
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Basic Information
| ChEMBL ID | CHEMBL800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMLNWQPYFBIALN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
343.8
MW (Da)
3.62
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.81 | 4.81 | 15600.0 | 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 | = | 3200.0 | nM | 5.5 | Inhibition of Aldose reductase (AR) | 11356107 |
| Prostaglandin G/H synthase 2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromb... | 17994684 |
| Prostaglandin G/H synthase 1 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thr... | 17994684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 1 | 5 |
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 2 | 5 |
| 11356107 | 10.1021/jm000483h | Aldo-keto reductase family 1 member B1 | 1 |
| 17994684 | 10.1021/jm0611861 | Unchecked | 1 |
| 31344615 | 10.1016/j.ejmech.2019.07.019 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine