Compound Detail
CHEMBL4860934
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COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4860934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLJRYRIUUYNZFT-RPWUZVMVSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
4.13
ALogP
7
HBA
2
HBD
139.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 40.0 | nM | 7.4 | Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nr... | 33818106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33818106 | 10.1021/acs.jmedchem.0c02094 | ADMET | 3 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine