Compound Detail
CHEMBL4293449
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CCCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
Basic Information
| ChEMBL ID | CHEMBL4293449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXXKVPHAUCULSM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.76
ALogP
8
HBA
3
HBD
160.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.17 | 6.17 | 684.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.92 | 5.92 | 1200.0 | 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 | = | 684.0 | nM | 6.17 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells ... | 30429100 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 1200.0 | nM | 5.92 | 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