Compound Detail
CHEMBL4640621
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
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4640621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTAPIMRLIHBYTM-PMACEKPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
3.03
ALogP
8
HBA
2
HBD
167.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain... | 32046917 |
| Keap1/Nrf2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Keap1 kelch domain to Nrf2 (unknown origin) protein-protein intera... | 36263945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32046917 | 10.1016/j.bmc.2020.115343 | Kelch-like ECH-associated protein 1 | 4 |
| 32046917 | 10.1016/j.bmc.2020.115343 | ADMET | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine