Compound Detail
CHEMBL4295234
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COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCc4ccccc4)c32)cc([N+](=O)[O-])c1O
Basic Information
| ChEMBL ID | CHEMBL4295234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSFHMVQLBSVINT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.43
ALogP
8
HBA
3
HBD
160.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.33 | 6.33 | 469.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 6.1 | 6.1 | 801.0 | 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 | = | 469.0 | nM | 6.33 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells ... | 30429100 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 801.0 | nM | 6.1 | Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells ... | 30429100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30429100 | 10.1016/j.bmc.2018.10.044 | Aldo-keto reductase family 1 member C3 | 2 |
| 30429100 | 10.1016/j.bmc.2018.10.044 | Aldo-keto reductase family 1 member C1 | 1 |
Data from ChEMBL 36 via Core Engine