Compound Detail
CHEMBL4454051
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COc1cc(C(CC(=O)O)c2cccc(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Basic Information
| ChEMBL ID | CHEMBL4454051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXWYNATUZLXLKZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.56
ALogP
8
HBA
1
HBD
123.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.54
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.54 | 4.9 | 2900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 180.0 | nM | 6.75 | Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged... | 30973731 |
| Keap1/Nrf2 | IC50 | = | 550.0 | nM | 6.26 | Nrf2-Keap1 FP Assay #1: 100 nL of 100× compound dose response curves (serial 3-f... | - |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 2900.0 | nM | 5.54 | Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic ... | 30973731 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 55000.0 | nM | 4.26 | 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