Compound Detail
CHEMBL4440989
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CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL4440989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHBPMQISVQNVGD-PDOMDSBESA-N |
1
Targets
5
Activities
4
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.90
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
EC50 1 meas. best 5.0
Kd 1 meas. best 7.72
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.72 | 7.72 | 19.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 7.2 | 7.2 | 63.0 | 2 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.16 | 10'5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Ki | = | 13.0 | nM | 7.89 | Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... | 31411465 |
| Kelch-like ECH-associated protein 1 | Kd | = | 19.0 | nM | 7.72 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of TAMRA-labeled AFFAQLQLDEETGEFL binding to recombinant human KEAP1 ... | 31411465 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch do... | 32292559 |
| Kelch-like ECH-associated protein 1 | EC50 | = | 10000.0 | nM | 5.0 | 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 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Unchecked | 7 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | HaCaT | 2 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 1 |
| 32292559 | 10.1021/acsmedchemlett.9b00631 | Kelch-like ECH-associated protein 1 | 1 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine