Compound Detail
CHEMBL4166445
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4166445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWRFZAZSUNMQDD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
615.6
MW (Da)
2.81
ALogP
9
HBA
2
HBD
180.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Kd 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 101.0 | nM | 7.0 | Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interac... | 30122040 |
| Kelch-like ECH-associated protein 1 | Kd | = | 103.0 | nM | 6.99 | Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon reson... | 30122040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122040 | 10.1021/acs.jmedchem.8b01133 | Keap1/Nrf2 | 18 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | HaCaT | 2 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | ADMET | 2 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | Kelch-like ECH-associated protein 1 | 1 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine