Compound Detail
CHEMBL2041555
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2041555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCTUKOBYWLACJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
326.2
MW (Da)
4.06
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.36 | 5.36 | 4350.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.3 | 4.3 | 50000.0 | 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 | = | 30.0 | nM | 7.52 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 4230.0 | nM | 5.37 | Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 4350.0 | nM | 5.36 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-gly... | 22263837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22263837 | 10.1021/jm201547v | Unchecked | 5 |
| 22263837 | 10.1021/jm201547v | Prostaglandin G/H synthase 2 | 2 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C3 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C2 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C1 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C4 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member B1 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member B10 | 1 |
Data from ChEMBL 36 via Core Engine