Compound Detail
CHEMBL4547181
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Basic Information
| ChEMBL ID | CHEMBL4547181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJXJDTCRWFDELL-DHZHZOJOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
4.27
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.14 | 4.14 | 72000.0 | 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 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of recombinant human AKR1C4 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Unchecked | 3 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C2 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C1 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C4 | 1 |
Data from ChEMBL 36 via Core Engine