Compound Detail
CHEMBL1596993
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Basic Information
| ChEMBL ID | CHEMBL1596993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOTGWRVCPVLSPA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
3.14
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant DHODH | 27994748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C3 | 1 |
| 22591648 | 10.1016/j.ejmech.2012.04.002 | Procathepsin L | 1 |
| 22591648 | 10.1016/j.ejmech.2012.04.002 | Cathepsin L2 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C2 | 1 |
| 22263837 | 10.1021/jm201547v | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | Molecular identity unknown | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | U-937 | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | THP-1 | 1 |
| 27994748 | 10.1021/acsmedchemlett.6b00316 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine