Compound Detail
CHEMBL4540327
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
COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Basic Information
| ChEMBL ID | CHEMBL4540327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJHWQGAWCBWPSG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
3.53
ALogP
8
HBA
1
HBD
117.9
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 6.24
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 6.24 | 5.75 | 570.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 37.0 | nM | 7.43 | Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged... | 30973731 |
| Keap1/Nrf2 | IC50 | = | 55.0 | nM | 7.26 | Nrf2-Keap1 FP Assay #1: 100 nL of 100× compound dose response curves (serial 3-f... | - |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 570.0 | nM | 6.24 | Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic ... | 30973731 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 5500.0 | nM | 5.26 | 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