Compound Detail
CHEMBL5759229
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Cc1c([C@@H](CC(=O)O)c2ccc(Cl)c(CN3CC4(COC4)Oc4ncccc4S3(=O)=O)c2)ccn2c(C(F)(F)F)nnc12
Basic Information
| ChEMBL ID | CHEMBL5759229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZCCKWDMRUQZRK-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
638.0
MW (Da)
4.06
ALogP
9
HBA
1
HBD
136.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Kd | 11.0 | 11.0 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Kd | = | 0.01 | nM | 11.0 | ThermoFluor (Tf) assay: The ThermoFluor® is a fluorescence based assay (Tf) that... | - |
| Unchecked | Kd | = | 0.01 | nM | 11.0 | Fluorescence Based Assay: The details of the KEAP1 KELCH ThermoFluor® Assay Cons... | - |
Data from ChEMBL 36 via Core Engine