Compound Detail
CHEMBL4635041
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CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
Basic Information
| ChEMBL ID | CHEMBL4635041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQOWDADZZIZEDA-VWLOTQADSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.87
ALogP
5
HBA
1
HBD
88.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.57
Kd 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.87 | 7.87 | 13.5 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 13.5 | nM | 7.87 | Binding affinity to Keap1 (unknown origin) by SPR assay | 31898999 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 270.0 | nM | 6.57 | Induction of Nrf2 nuclear translocation in human U2OS cells | 31898999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31898999 | 10.1016/j.bmcl.2019.126852 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 31898999 | 10.1016/j.bmcl.2019.126852 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine