Compound Detail
CHEMBL5915606
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Cc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5915606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGMHUYVWQIZAIK-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
4.48
ALogP
8
HBA
1
HBD
127.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Kd | 9.9 | 9.9 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Kd | 9.9 | 9.9 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Kd | = | 0.127 | nM | 9.9 | ThermoFluor (Tf) assay: The ThermoFluor® is a fluorescence based assay (Tf) that... | - |
| Unchecked | Kd | = | 0.127 | nM | 9.9 | Fluorescence Based Assay: The details of the KEAP1 KELCH ThermoFluor® Assay Cons... | - |
Data from ChEMBL 36 via Core Engine