Compound Detail
CHEMBL5818434
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CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)nn1
Basic Information
| ChEMBL ID | CHEMBL5818434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGASSPDBSDOEPX-NRWPOFLRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.55
ALogP
7
HBA
1
HBD
114.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.26
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 55.0 | nM | 7.26 | BEAS-2B NQO1 MTT Assay: NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT ... | - |
| Keap1/Nrf2 | IC50 | = | 55.0 | nM | 7.26 | Nrf2-Keap1 FP Assay #1: 100 nL of 100× compound dose response curves (serial 3-f... | - |
Data from ChEMBL 36 via Core Engine