Compound Detail
CHEMBL4865528
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Cc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(-c4nnn[nH]4)c3C3CC3)c2)c1C
Basic Information
| ChEMBL ID | CHEMBL4865528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUQICDGBODPWAB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
3.44
ALogP
8
HBA
2
HBD
147.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 6.18 | 6.18 | 660.0 | 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 | = | 660.0 | nM | 6.18 | 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 | 2 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine