Compound Detail
CHEMBL4644995
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CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21
Basic Information
| ChEMBL ID | CHEMBL4644995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUBFIKLKLFGJNP-JHOBJCJYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
6.04
ALogP
5
HBA
1
HBD
88.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
Kd 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 0.07 | nM | 10.15 | Binding affinity to Keap1 (unknown origin) by SPR assay | 31898999 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 60.0 | nM | 7.22 | Induction of Nrf2 nuclear translocation in human U2OS cells | 31898999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31898999 | 10.1016/j.bmcl.2019.126852 | ADMET | 2 |
| 31898999 | 10.1016/j.bmcl.2019.126852 | Kelch-like ECH-associated protein 1 | 1 |
| 31898999 | 10.1016/j.bmcl.2019.126852 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine