Compound Detail
CHEMBL2402206
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
Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL2402206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHKKCXMZBGDTIT-UHFFFAOYSA-N |
1
Targets
5
Activities
4
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
3.97
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas.
IC50 1 meas.
Kd 1 meas. best 4.29
Ki 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Ki | = | 2800.0 | nM | 5.55 | Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... | 31411465 |
| Kelch-like ECH-associated protein 1 | Kd | = | 51000.0 | nM | 4.29 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 9 |
| 23647822 | 10.1016/j.bmc.2013.04.019 | Kelch-like ECH-associated protein 1 | 2 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 2 |
| 26348784 | 10.1021/acs.jmedchem.5b00602 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine