Compound Detail
CHEMBL4450921
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COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Basic Information
| ChEMBL ID | CHEMBL4450921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDNGJXBUEQNFBQ-ZZWBGTBQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.86
ALogP
8
HBA
1
HBD
123.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.96
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 7.96 | 7.61 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 10.0 | nM | 8.0 | Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged... | 30973731 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 11.0 | nM | 7.96 | Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic ... | 30973731 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 55.0 | nM | 7.26 | BEAS-2B NQO1 MTT Assay: NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30973731 | 10.1021/acs.jmedchem.9b00279 | Kelch-like ECH-associated protein 1 | 1 |
| 30973731 | 10.1021/acs.jmedchem.9b00279 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine