Compound Detail
CHEMBL1460757
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O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL1460757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNENLABLFGGAFF-UGGDCYSXSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.30
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.86
IC50 1 meas. best 5.52
Kd 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 5.72 | 5.72 | 1900.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 1900.0 | nM | 5.72 | Binding affinity to Keap1 kelch domain (unknown origin) by competitive SPR assay | 23562243 |
| Keap1/Nrf2 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Keap1-Nrf2 interaction (unknown origin) after 30 mins by fluoresce... | 23562243 |
| Kelch-like ECH-associated protein 1 | EC50 | = | 13700.0 | nM | 4.86 | Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23562243 | 10.1016/j.bmcl.2013.03.013 | Kelch-like ECH-associated protein 1 | 1 |
| 23562243 | 10.1016/j.bmcl.2013.03.013 | Keap1/Nrf2 | 1 |
| - | 10.1039/C3MD00240C | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine