Compound Detail
CHEMBL4865680
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
Basic Information
| ChEMBL ID | CHEMBL4865680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDKJYWWTGIDTLE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.25
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.54
Ki 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 5.54 | 5.54 | 2900.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Ki | 4.81 | 4.81 | 15600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 2900.0 | nM | 5.54 | Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 ... | 33818106 |
| Keap1/Nrf2 | Ki | = | 15600.0 | nM | 4.81 | Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nr... | 33818106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33818106 | 10.1021/acs.jmedchem.0c02094 | ADMET | 3 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Keap1/Nrf2 | 1 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine