Compound Detail
CHEMBL4591479
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
CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4591479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNHOJNHOYDTILE-YBFXNURJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
5.94
ALogP
5
HBA
2
HBD
109.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 190.0 | nM | 6.72 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 C2 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine