Compound Detail
CHEMBL1230159
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Basic Information
| ChEMBL ID | CHEMBL1230159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQKKTOPRRGBBCT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
226.7
MW (Da)
3.18
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 3.08
Ki 1 meas. best 2.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 3.08 | 3.08 | 840000.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Ki | 2.47 | 2.47 | 3400000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 840000.0 | nM | 3.08 | Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon reson... | 36263945 |
| Keap1/Nrf2 | Ki | = | 3400000.0 | nM | 2.47 | Inhibition of recombinant human His-tagged Keap1 kelch domain (321 to 609 residu... | 36263945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24811300 | 10.1016/j.bmc.2014.04.019 | Farnesyl pyrophosphate synthase | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine