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Compound Detail

CHEMBL3899754

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Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3899754
Phase Preclinical
Structure Type MOL
InChI Key BVYWIQHJXAEJOD-IBGZPJMESA-N
3
Targets
13
Activities
4
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.79
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O4S
MW 452.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

Kd 6 meas. best 6.33
IC50 5 meas. best 6.85
EC50 1 meas. best 4.89
Ki 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Ki 7.32 7.32 48.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 IC50 6.85 6.85 140.0 3
Keap1/Nrf2
CHEMBL3038498
 IC50 6.85 6.85 140.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 6.33 5.4975 470.0 4
Keap1/Nrf2
CHEMBL3038498
 Kd 5.22 5.22 6000.0 1
Kelch-like ECH-associated protein 1
CHEMBL3562164
 Kd 5.22 5.22 6000.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kelch-like ECH-associated protein 1 Ki = 48.0 nM 7.32 Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... 31411465
Kelch-like ECH-associated protein 1 IC50 = 140.0 nM 6.85 Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide preincubated... 29750408
Kelch-like ECH-associated protein 1 IC50 = 140.0 nM 6.85 Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 res... 31283229
Kelch-like ECH-associated protein 1 IC50 = 140.0 nM 6.85 Inhibition of Alexa633-AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch... 31411465
Keap1/Nrf2 IC50 = 140.0 nM 6.85 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... 35549469
Kelch-like ECH-associated protein 1 Kd = 470.0 nM 6.33 Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... 31411465
Kelch-like ECH-associated protein 1 Kd = 6000.0 nM 5.22 Binding affinity to mouse Keap1 Kelch domain expressed in Escherichia coli BL21 ... 27690435
Kelch-like ECH-associated protein 1 Kd = 6000.0 nM 5.22 Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide by ITC assay 29750408
Kelch-like ECH-associated protein 1 Kd = 6000.0 nM 5.22 Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) by isothermal... 31283229
Kelch-like ECH-associated protein 1 Kd = 6000.0 nM 5.22 Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) u... 31411465
Keap1/Nrf2 Kd = 6000.0 nM 5.22 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction by ITC ass... 35549469
Kelch-like ECH-associated protein 1 EC50 = 13000.0 nM 4.89 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
29750408 10.1021/acs.jmedchem.8b00358 Kelch-like ECH-associated protein 1 2
31283229 10.1021/acs.jmedchem.9b00818 Kelch-like ECH-associated protein 1 2
35549469 10.1021/acs.jmedchem.2c00457 Keap1/Nrf2 2
27690435 10.1021/acs.jmedchem.6b00586 Kelch-like ECH-associated protein 1 1
31411465 10.1021/acs.jmedchem.9b00723 No relevant target 1
32902980 10.1021/acs.jmedchem.0c01116 Kelch-like ECH-associated protein 1 1

Data from ChEMBL 36 via Core Engine