Compound Detail
CHEMBL4159654
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Basic Information
| ChEMBL ID | CHEMBL4159654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYVQUHRNZDGSGE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
2.66
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.8 | 5.34 | 1600.0 | 2 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.15 | 4.15 | 70630.0 | 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 | = | 1600.0 | nM | 5.8 | Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence ... | 28881288 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 13220.0 | nM | 4.88 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) u... | 28881288 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 70630.0 | nM | 4.15 | Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluori... | 28881288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Unchecked | 3 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Aldo-keto reductase family 1 member C3 | 2 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Prostaglandin G/H synthase 1 | 2 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Cytochrome c oxidase subunit 2 | 2 |
| 28881288 | 10.1016/j.ejmech.2017.08.046 | Aldo-keto reductase family 1 member C2 | 1 |
Data from ChEMBL 36 via Core Engine