Compound Detail
CHEMBL4633657
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C
Basic Information
| ChEMBL ID | CHEMBL4633657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSSFMHWXECOYDW-JTSJOTPCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
6.43
ALogP
5
HBA
1
HBD
88.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
Kd 1 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 9.06 | 9.06 | 0.9 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 0.88 | nM | 9.06 | Binding affinity to Keap1 (unknown origin) by SPR assay | 31898999 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 1290.0 | nM | 5.89 | 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