Compound Detail
CHEMBL5219398
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Basic Information
| ChEMBL ID | CHEMBL5219398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRROCNFTWSJBTJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
223.2
MW (Da)
2.00
ALogP
2
HBA
1
HBD
60.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 3.1
Ki 1 meas. best 3.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 3.31 | 3.31 | 490000.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 3.1 | 3.1 | 790000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 490000.0 | nM | 3.31 | Inhibition of recombinant human His-tagged Keap1 kelch domain (321 to 609 residu... | 36263945 |
| Kelch-like ECH-associated protein 1 | Kd | = | 790000.0 | nM | 3.1 | Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon reson... | 36263945 |
| Kelch-like ECH-associated protein 1 | Kd | = | 790000.0 | nM | 3.1 | Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon reson... | 36263945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Kelch-like ECH-associated protein 1 | 2 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
| 38340640 | 10.1016/j.bmc.2024.117614 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine