Compound Detail
CHEMBL5284493
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Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5284493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQNFGUOKPYSZBX-NQERJWCQSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
4.46
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Kd 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.05 | 6.815 | 89.0 | 2 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30293.34 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 124241.04 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 136.0 | % | Rattus norvegicus |
| MRT | 5.6 | hr | Rattus norvegicus |
| MRT | 10.0 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Vd | 0.18 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of Nrf2-Keap1 Kelch domain (unknown origin) protein-protein interacti... | 37197451 |
| Kelch-like ECH-associated protein 1 | Kd | = | 130.0 | nM | 6.89 | Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR meth... | 38408347 |
| Keap1/Nrf2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of His-tagged human Keap1 Kelch domain /FITC-labelled-9mer Nrf2 (unkn... | 38408347 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Upregulation of HO-1 expression in human HRMC cells incubated for 18 hrs by ELIS... | 37197451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197451 | 10.1021/acsmedchemlett.3c00067 | ADMET | 12 |
| 37197451 | 10.1021/acsmedchemlett.3c00067 | Keap1/Nrf2 | 3 |
| 37197451 | 10.1021/acsmedchemlett.3c00067 | Kelch-like ECH-associated protein 1 | 3 |
| 37197451 | 10.1021/acsmedchemlett.3c00067 | No relevant target | 2 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Keap1/Nrf2 | 2 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | ADMET | 2 |
| 37197451 | 10.1021/acsmedchemlett.3c00067 | Unchecked | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine